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Compare vibrational frequencies for two calculations for C3H6S (Thietane)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   2984 3030 -46.3 0.985   1.111 1.110 0.001 1.001   47.45 24.62 22.83 1.928          
2 A' A'   2947 3005 -58.2 0.981   1.105 1.108 -0.003 0.998   17.79 7.18 10.61 2.479          
3 A' A'   2932 2961 -29.2 0.990   1.065 1.061 0.004 1.004   16.82 13.78 3.04 1.221          
4 A' A'   2907 2946 -40.0 0.986   1.060 1.060 0.000 1.000   39.52 29.96 9.55 1.319          
5 A' A'   1496 1484 12.5 1.008   1.123 1.120 0.003 1.002   2.34 1.64 0.70 1.428          
6 A' A'   1463 1456 6.9 1.005   1.083 1.083 -0.000 1.000   2.07 3.69 -1.62 0.562          
7 A' A'   1265 1241 24.0 1.019   1.375 1.378 -0.002 0.998   5.01 2.69 2.32 1.863          
8 A' A'   1191 1175 16.3 1.014   1.386 1.448 -0.061 0.958   0.67 1.50 -0.83 0.446          
9 A' A'   976 981 -5.6 0.994   1.327 1.360 -0.033 0.976   2.41 3.72 -1.31 0.647          
10 A' A'   908 931 -22.2 0.976   2.798 2.501 0.297 1.119   0.05 0.11 -0.06 0.424          
11 A' A'   828 853 -24.9 0.971   2.101 1.819 0.282 1.155   5.34 2.86 2.48 1.868          
12 A' A'   702 692 9.8 1.014   1.665 2.054 -0.389 0.811   4.20 2.51 1.69 1.670          
13 A' A'   536 517 19.8 1.038   5.030 4.111 0.919 1.224   2.79 2.35 0.45 1.191          
14 A' A'   116 181 -64.9 0.640   1.768 1.773 -0.006 0.997   1.78 1.74 0.04 1.025          
15 A" A"   2980 3027 -47.7 0.984   1.111 1.110 0.000 1.000   6.91 6.23 0.68 1.110          
16 A" A"   2929 2961 -31.7 0.989   1.058 1.058 0.000 1.000   87.50 45.63 41.87 1.918          
17 A" A"   1472 1459 12.6 1.009   1.096 1.092 0.004 1.004   0.74 0.12 0.62 6.338          
18 A" A"   1301 1278 23.4 1.018   1.410 1.387 0.022 1.016   2.48 2.09 0.39 1.188          
19 A" A"   1243 1224 18.4 1.015   1.191 1.224 -0.032 0.974   16.63 15.40 1.23 1.080          
20 A" A"   1195 1167 28.6 1.024   1.271 1.340 -0.068 0.949   8.09 4.50 3.59 1.799          
21 A" A"   1025 1014 11.7 1.012   1.026 1.028 -0.002 0.998   0.02 0.19 -0.17 0.100          
22 A" A"   953 966 -13.2 0.986   2.229 1.998 0.232 1.116   0.36 0.28 0.08 1.282          
23 A" A"   810 816 -6.1 0.993   1.210 1.227 -0.018 0.986   0.00 0.17 -0.17 0.014          
24 A" A"   683 677 5.6 1.008   5.572 5.338 0.233 1.044   3.73 1.52 2.22 2.460          
scaled by     0.8985 0.943
19 08 20 15 07

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.