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.