The 6-311G++(2d,2p) vibrational analysis of the same functional, i.e., b3lyp, same basis set optimized thiabendazole gives the following using GAMESS.
1 37.366 A
2 7.082 A
3 0.027 A
4 0.003 A
5 0.035 A
6 6.201 A
7 15.991 A
8 65.706 A
Please not there is an imaginary frequency existing, and the frequencies mismatching.
The previously done b3lyp 6-31G+(d,p) optimized Cs thiabendazole gives the following during the RHF Hessian analysis using the same basis set even using Cs symmetry and the same functional
MODE FREQ(CM**-1)
1 0.046 A'
2 0.020 A
3 0.008 A'
4 36.068 A
5 52.861 A' ,
but 6-31G+(d.p) optimized thiabendazole gives the following during the RHF b3lyp Hessian analysis using the same basis set with C1
MODE FREQ(CM**-1)
1 33.580 A
2 4.732 A
3 0.055 A
4 0.047 A
5 0.022 A
6 5.641 A
7 14.790 A
8 67.181 A
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