Compare vibrational frequencies for two calculations
for C6H12 (3-methylenepentane)
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 |
|
2987 |
3019 |
-32.2 |
0.989 |
|
1.063 |
1.066 |
-0.003 |
0.997 |
|
16.15 |
19.95 |
-3.79 |
0.810 |
|
|
|
|
|
| 2 |
A |
A |
|
2945 |
3018 |
-72.5 |
0.976 |
|
1.104 |
1.098 |
0.006 |
1.006 |
|
71.20 |
15.35 |
55.85 |
4.638 |
|
|
|
|
|
| 3 |
A |
A |
|
2935 |
3011 |
-76.2 |
0.975 |
|
1.103 |
1.103 |
-0.000 |
1.000 |
|
13.85 |
5.93 |
7.92 |
2.335 |
|
|
|
|
|
| 4 |
A |
A |
|
2911 |
2964 |
-52.4 |
0.982 |
|
1.098 |
1.103 |
-0.005 |
0.995 |
|
6.59 |
15.12 |
-8.53 |
0.436 |
|
|
|
|
|
| 5 |
A |
A |
|
2884 |
2929 |
-44.9 |
0.985 |
|
1.050 |
1.036 |
0.014 |
1.014 |
|
29.19 |
17.63 |
11.56 |
1.655 |
|
|
|
|
|
| 6 |
A |
A |
|
2874 |
2918 |
-43.5 |
0.985 |
|
1.052 |
1.061 |
-0.009 |
0.992 |
|
3.10 |
0.00 |
3.10 |
3446.778 |
|
|
|
|
|
| 7 |
A |
A |
|
1685 |
1634 |
51.3 |
1.031 |
|
4.884 |
4.986 |
-0.102 |
0.980 |
|
16.13 |
5.71 |
10.41 |
2.822 |
|
|
|
|
|
| 8 |
A |
A |
|
1492 |
1486 |
6.5 |
1.004 |
|
1.087 |
1.072 |
0.015 |
1.014 |
|
0.02 |
0.86 |
-0.84 |
0.027 |
|
|
|
|
|
| 9 |
A |
A |
|
1479 |
1477 |
1.9 |
1.001 |
|
1.043 |
1.044 |
-0.000 |
1.000 |
|
3.29 |
4.43 |
-1.13 |
0.744 |
|
|
|
|
|
| 10 |
A |
A |
|
1469 |
1458 |
10.8 |
1.007 |
|
1.063 |
1.070 |
-0.007 |
0.994 |
|
5.38 |
3.94 |
1.44 |
1.365 |
|
|
|
|
|
| 11 |
A |
A |
|
1435 |
1414 |
21.7 |
1.015 |
|
1.187 |
1.196 |
-0.008 |
0.993 |
|
0.95 |
2.03 |
-1.08 |
0.468 |
|
|
|
|
|
| 12 |
A |
A |
|
1401 |
1382 |
19.4 |
1.014 |
|
1.234 |
1.230 |
0.003 |
1.003 |
|
0.38 |
1.54 |
-1.16 |
0.246 |
|
|
|
|
|
| 13 |
A |
A |
|
1336 |
1309 |
26.5 |
1.020 |
|
1.366 |
1.391 |
-0.025 |
0.982 |
|
7.81 |
2.64 |
5.17 |
2.960 |
|
|
|
|
|
| 14 |
A |
A |
|
1263 |
1249 |
13.3 |
1.011 |
|
1.177 |
1.193 |
-0.016 |
0.986 |
|
0.28 |
0.73 |
-0.45 |
0.380 |
|
|
|
|
|
| 15 |
A |
A |
|
1103 |
1090 |
13.4 |
1.012 |
|
1.528 |
1.539 |
-0.011 |
0.993 |
|
1.68 |
2.59 |
-0.92 |
0.647 |
|
|
|
|
|
| 16 |
A |
A |
|
1054 |
1051 |
2.4 |
1.002 |
|
1.589 |
1.798 |
-0.209 |
0.884 |
|
0.75 |
0.63 |
0.12 |
1.186 |
|
|
|
|
|
| 17 |
A |
A |
|
963 |
984 |
-20.7 |
0.979 |
|
2.218 |
1.854 |
0.365 |
1.197 |
|
0.00 |
0.00 |
-0.00 |
0.077 |
|
|
|
|
|
| 18 |
A |
A |
|
786 |
784 |
1.8 |
1.002 |
|
1.180 |
1.183 |
-0.004 |
0.997 |
|
1.86 |
3.76 |
-1.90 |
0.495 |
|
|
|
|
|
| 19 |
A |
A |
|
738 |
737 |
0.6 |
1.001 |
|
1.232 |
1.665 |
-0.433 |
0.740 |
|
0.01 |
0.03 |
-0.02 |
0.447 |
|
|
|
|
|
| 20 |
A |
A |
|
693 |
695 |
-1.2 |
0.998 |
|
1.959 |
1.368 |
0.592 |
1.432 |
|
0.03 |
0.07 |
-0.04 |
0.367 |
|
|
|
|
|
| 21 |
A |
A |
|
427 |
439 |
-11.9 |
0.973 |
|
2.212 |
2.231 |
-0.019 |
0.992 |
|
0.46 |
0.65 |
-0.19 |
0.705 |
|
|
|
|
|
| 22 |
A |
A |
|
257 |
253 |
4.2 |
1.017 |
|
2.368 |
2.331 |
0.037 |
1.016 |
|
0.11 |
0.03 |
0.08 |
3.262 |
|
|
|
|
|
| 23 |
A |
A |
|
219 |
235 |
-16.0 |
0.932 |
|
1.062 |
1.050 |
0.013 |
1.012 |
|
0.00 |
0.00 |
-0.00 |
0.074 |
|
|
|
|
|
| 24 |
A |
A |
|
30 |
60 |
-29.5 |
0.508 |
|
2.293 |
2.371 |
-0.078 |
0.967 |
|
0.01 |
0.01 |
-0.01 |
0.370 |
|
|
|
|
|
| 25 |
A |
B |
|
3052 |
3103 |
-51.0 |
0.984 |
|
1.116 |
1.117 |
-0.000 |
1.000 |
|
27.95 |
16.84 |
11.11 |
1.660 |
|
|
|
|
|
| 26 |
A |
B |
|
2940 |
3016 |
-75.7 |
0.975 |
|
1.103 |
1.103 |
0.000 |
1.000 |
|
59.11 |
30.59 |
28.52 |
1.932 |
|
|
|
|
|
| 27 |
A |
B |
|
2936 |
3012 |
-75.8 |
0.975 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
100.02 |
46.44 |
53.58 |
2.154 |
|
|
|
|
|
| 28 |
A |
B |
|
2913 |
2964 |
-51.0 |
0.983 |
|
1.100 |
1.103 |
-0.003 |
0.997 |
|
18.50 |
19.26 |
-0.77 |
0.960 |
|
|
|
|
|
| 29 |
A |
B |
|
2880 |
2929 |
-49.2 |
0.983 |
|
1.039 |
1.036 |
0.003 |
1.003 |
|
68.02 |
28.92 |
39.10 |
2.352 |
|
|
|
|
|
| 30 |
A |
B |
|
2877 |
2916 |
-39.2 |
0.987 |
|
1.063 |
1.061 |
0.002 |
1.002 |
|
30.05 |
32.36 |
-2.31 |
0.929 |
|
|
|
|
|
| 31 |
A |
B |
|
1484 |
1478 |
6.7 |
1.005 |
|
1.090 |
1.042 |
0.048 |
1.046 |
|
9.76 |
0.51 |
9.26 |
19.327 |
|
|
|
|
|
| 32 |
A |
B |
|
1480 |
1475 |
4.2 |
1.003 |
|
1.041 |
1.068 |
-0.027 |
0.975 |
|
0.41 |
12.27 |
-11.86 |
0.033 |
|
|
|
|
|
| 33 |
A |
B |
|
1468 |
1462 |
6.9 |
1.005 |
|
1.059 |
1.074 |
-0.015 |
0.986 |
|
2.70 |
8.04 |
-5.34 |
0.335 |
|
|
|
|
|
| 34 |
A |
B |
|
1403 |
1381 |
21.4 |
1.015 |
|
1.248 |
1.244 |
0.004 |
1.003 |
|
2.96 |
5.64 |
-2.68 |
0.525 |
|
|
|
|
|
| 35 |
A |
B |
|
1351 |
1327 |
24.5 |
1.018 |
|
1.748 |
2.064 |
-0.316 |
0.847 |
|
1.66 |
0.36 |
1.30 |
4.668 |
|
|
|
|
|
| 36 |
A |
B |
|
1294 |
1276 |
18.6 |
1.015 |
|
1.385 |
1.376 |
0.009 |
1.007 |
|
2.07 |
1.07 |
1.00 |
1.939 |
|
|
|
|
|
| 37 |
A |
B |
|
1241 |
1237 |
4.2 |
1.003 |
|
1.657 |
1.565 |
0.092 |
1.059 |
|
2.16 |
1.04 |
1.12 |
2.081 |
|
|
|
|
|
| 38 |
A |
B |
|
1092 |
1081 |
11.1 |
1.010 |
|
1.767 |
1.747 |
0.020 |
1.012 |
|
2.86 |
2.76 |
0.09 |
1.033 |
|
|
|
|
|
| 39 |
A |
B |
|
1021 |
1029 |
-7.8 |
0.992 |
|
1.507 |
2.166 |
-0.658 |
0.696 |
|
0.90 |
0.76 |
0.15 |
1.192 |
|
|
|
|
|
| 40 |
A |
B |
|
994 |
993 |
1.6 |
1.002 |
|
1.807 |
1.337 |
0.470 |
1.352 |
|
0.69 |
3.02 |
-2.33 |
0.228 |
|
|
|
|
|
| 41 |
A |
B |
|
947 |
884 |
63.8 |
1.072 |
|
1.353 |
1.674 |
-0.321 |
0.808 |
|
48.99 |
3.55 |
45.43 |
13.784 |
|
|
|
|
|
| 42 |
A |
B |
|
873 |
857 |
16.9 |
1.020 |
|
1.782 |
1.338 |
0.444 |
1.332 |
|
2.31 |
42.66 |
-40.35 |
0.054 |
|
|
|
|
|
| 43 |
A |
B |
|
765 |
762 |
3.6 |
1.005 |
|
1.200 |
1.197 |
0.003 |
1.003 |
|
0.98 |
0.92 |
0.06 |
1.064 |
|
|
|
|
|
| 44 |
A |
B |
|
586 |
561 |
25.0 |
1.045 |
|
2.581 |
2.606 |
-0.025 |
0.990 |
|
7.19 |
6.83 |
0.36 |
1.053 |
|
|
|
|
|
| 45 |
A |
B |
|
419 |
409 |
10.0 |
1.024 |
|
2.171 |
2.147 |
0.024 |
1.011 |
|
1.97 |
1.44 |
0.53 |
1.366 |
|
|
|
|
|
| 46 |
A |
B |
|
273 |
286 |
-13.0 |
0.954 |
|
1.659 |
1.609 |
0.050 |
1.031 |
|
0.17 |
0.14 |
0.04 |
1.254 |
|
|
|
|
|
| 47 |
A |
B |
|
198 |
196 |
2.0 |
1.010 |
|
1.536 |
1.534 |
0.002 |
1.001 |
|
0.31 |
0.46 |
-0.15 |
0.670 |
|
|
|
|
|
| 48 |
A |
B |
|
99 |
101 |
-2.2 |
0.978 |
|
1.845 |
1.937 |
-0.092 |
0.952 |
|
0.05 |
0.07 |
-0.02 |
0.709 |
|
|
|
|
|
| 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.