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Table 5 B3LYP/6-311++G** calculated IR absorption frequencies in cm-1 (intensities in km/mol) for Thiophene and Chlorothiophenes

From: Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers

Molecule

Low - frequency range

High - frequency range

Thiophene

460(0.67) 577 (0.0) 619(0.37) 697(0.0) 727(143) 751(0.41) 842(26.9) 886(1.63) 894(0.30) 928(0.0)

1017(3.15) 1069(4.45) 1070(0.0) 1234(11.37) 1348(0.71) 1397(11.2) 1501(0.24) 3093(3.85) 3107(3.7) 3139(0.04) 3142(1.20)

A

208(0.72) 264(0.13) 438(4.5) 471(4.17) 566(0.36) 655(5.28) 655(83.78) 854(20.46) 920(0.13) 969(50.73)

1033(11.23) 1075(1.96) 1206(9.34) 1329(2.19) 1406(48.15) 1512(8.91) 3100(3.84) 3120(0.21) 3143(0.78)

B

210(0.51) 289(0.11) 426(4.34) 462(0.0) 611(15.8) 642(4.36) 682(3.5) 783(84.55) 812(1.54) 862(24.13) 886(0.01) 912(44.03)

1061(7.04) 1184(15.57) 1184(8.76) 1342(24.13) 1395(1.59) 1499(29.97) 3119(0.42) 3145(0.39) 3155(3.64)

C

158(0.12) 175(0.04) 240(1.51) 317(1.12) 418(1.45) 476(1.16) 497(5.84) 608(14.78) 680(6.04) 717(47.74) 815(0.53) 892(64.40) 897(1.62) 991(40.60)

1078(0.73) 1144(15.97) 1327(16.33) 1405(27.92) 1508(27.40) 3118(0.85) 3144(1.22)

D

159(0.05) 189(0.27) 247(0.01) 327(0.52) 393(1.20) 466(6.33) 471(1.12) 505(11.54) 687(9.9) 732(32.32) 833(35.74) 834(23.82) 883(42.25) 978(38.80)

1066(12.21) 1158(10.25) 1313(31.22) 1409(33.17) 1506(70.38) 3132(1.66) 3154(6.58)

E

117(0.01) 194(0.10) 273(0.0) 318(0.73) 362(1.33) 486(14.08) 527(19.39) 552(0.0) 672(1.37) 728(3.32) 799(46.01) 884(0.0) 982(7.20) 985(140.11)

1048(0.42) 1189(5.80) 1196(1) 1419(33.77) 1521(38.74) 3111(0.94) 3122(0.14)

F

170(0.0) 179(0.48) 242(1.90) 335(0.14) 454(4.75) 458(0.65) 467(1.14) 633(0.0) 692(20.02) 707(0.0) 800(67.63) 860(1.4) 863(24.2) 967(62.3)

1104(19.3) 1142(0.1) 1318(58.4) 1491(7.9) 1491(13.2) 3154(6.8) 3155(3.10)

G

94(0.04) 179(0.02) 187(0.11) 237(1.3) 241(0.19) 363(1.3) 367(0.57) 456(3.83) 481(0.14) 541(3) 658(2.6) 732(33.4) 775(46.6) 856(3.9) 928(71.1)

1009(3.9) 1120(16.22) 1297(79.65) 1410(17.9) 1498(37.1) 3155(7.6)

H

115(0.0) 178(0.0) 173(0.05) 187(0.0) 279(0.15) 355(1.5) 364(1.5) 420(1.8) 493(8.6) 582(21) 505(1.8) 695(3.1) 831(20.1) 853(61.7) 972(4.15) 999(85.6)

1123(14.1) 1289(20.6) 1421(13.9) 1516(86) 3130(4.67)

I

88(0.0) 114(0.02) 177(0.0) 181(0.05) 191(0.09) 236(0.91) 271(0.0) 489(4.6) 363(0.14) 364(1.4) 403(2.6) 456(3.17) 514(2.15) 657(0.0) 671(22.11) 809(45.32) 896(61.9) 972(168)

1025(28) 1270(87) 1424(1.24) 1505(75)

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