Journal of Chemistry / 2013 / Article / Tab 2 / Research Article
Molecular Modeling and Spectroscopic Studies of Benzothiazole Table 2 Comparison of the experimental (FT-IR and FT-Raman) and theoretical harmonic wave numbers (cm−1 ) of benzothiazole calculated by HF, B3LYP with 6-311++G(d, p) basis set.
Modes no. Experimental 6-311G 6-311++G B3LYP 6-311++G Assignment IR Raman 1. 71.44 185.6993 221.8993 158.2282 C–H—out of plane bending 2. 210.04 244.1506 259.6877 225.0702 C–H—out of plane bending 3. 352.91 372.6441 373.5584 341.0859 Ring stretching 4. 424.17 426.2948 414.1324 350.0611 N–CH Wagging 5. 471.7758 467.2944 429.3019 C–S–C in plane bending 6. 531 505.08 520.8227 507.0766 451.8357 C–C–C—out of plane bending 7. 585 541.0727 532.2922 481.3446 C–C–C—out of plane bending 8. 623.6493 608.7293 560.6751 C–C–C—out of plane bending 9. 667 668.2929 652.4117 600.4245 C–S Stretching 10. 769 706.88 730.3856 717.6507 666.7194 C–C–C Ring breathing 11. 799 801.01 777.8919 759.172 709.0033 C–S Stretching 12. 828 846.4841 825.1871 754.3702 Thiazole Ring Stretching 13. 873 877.3007 872.0681 804.3435 C–C–C—in plane bending 14. 978 974.2327 929.8297 827.145 C–H—out of plane bending 15. 1014 1015.54 1025.745 970.2269 875.2731 C–H—out of plane bending 16. 1058.5012 1030.8954 922.7485 C–S—Stretching 17. 1069 1085.408 1053.4724 985.3864 C–H—in plane bending 18. 1110.2525 1069.5475 993.4765 C–H—in plane bending 19. 1124 1124.88 1124.8897 1096.4601 1015 C–H—in plane bending 20. 1157 1166.0662 1125.1724 1027.9394 C–H—in plane bending 21. 1198 1197.98 1194.0921 1154.4126 1092.4829 C–H—in plane bending 22. 1264 1203.5496 1178.2819 1126.6974 C–H—in plane bending 23. 1292 1291.66 1243.9149 1216.6827 1153.3509 C–C Stretching 24. 1315 1316.01 1338.3513 1309.6226 1244.4551 C–C—Stretching 25. 1423 1394.2405 1364.2723 1268.7322 C–C—Stretching 26. 1454 1424.58 1427.192 1397.859 1275.7476 C–C—Stretching 27. 1490 1468.87 1575.3975 1556.5462 1440.267 C–H in plane bending 28. 1556 1557.01 1585.4282 1562.2713 1444.1304 C–H in plane bending 29. 1592 1654.5209 1642.2366 1519.1381 C=N Stretching 30. 1657 1663.2985 1653.9474 1535.0676 C–C–C Stretching 31. 1692 1716.6492 1703.8545 1628.1791 C=N Stretching 32. 3061 3063.23 3070.1368 3105.7742 3028.6049 C–H Stretching 33. 3150 3082.2096 3116.571 3036.013 C–H Stretching 34. 3085.3847 3118.2409 3037.4297 C–H Stretching 35. 3094.2296 3126.9054 3046.2331 C–H Stretching 36. 3105.5365 3135.3642 3054.1799 C–H Stretching