Compare vibrational frequencies for two calculations
for C5H9NO2 (Proline)
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 |
|
3641 |
3475 |
165.8 |
1.048 |
|
1.065 |
1.064 |
0.001 |
1.001 |
|
123.65 |
76.93 |
46.72 |
1.607 |
|
|
|
|
|
| 2 |
A |
A |
|
3419 |
3349 |
70.1 |
1.021 |
|
1.076 |
1.074 |
0.001 |
1.001 |
|
8.82 |
6.21 |
2.61 |
1.420 |
|
|
|
|
|
| 3 |
A |
A |
|
2981 |
3027 |
-46.4 |
0.985 |
|
1.103 |
1.106 |
-0.003 |
0.997 |
|
22.96 |
14.89 |
8.07 |
1.542 |
|
|
|
|
|
| 4 |
A |
A |
|
2947 |
3007 |
-60.3 |
0.980 |
|
1.102 |
1.108 |
-0.006 |
0.995 |
|
43.43 |
10.35 |
33.08 |
4.197 |
|
|
|
|
|
| 5 |
A |
A |
|
2934 |
2980 |
-46.0 |
0.985 |
|
1.089 |
1.093 |
-0.004 |
0.996 |
|
28.80 |
29.00 |
-0.20 |
0.993 |
|
|
|
|
|
| 6 |
A |
A |
|
2931 |
2970 |
-38.5 |
0.987 |
|
1.073 |
1.063 |
0.010 |
1.009 |
|
59.80 |
21.79 |
38.00 |
2.744 |
|
|
|
|
|
| 7 |
A |
A |
|
2908 |
2956 |
-47.7 |
0.984 |
|
1.063 |
1.061 |
0.002 |
1.002 |
|
30.90 |
17.67 |
13.23 |
1.749 |
|
|
|
|
|
| 8 |
A |
A |
|
2894 |
2927 |
-32.9 |
0.989 |
|
1.085 |
1.085 |
-0.000 |
1.000 |
|
24.17 |
13.46 |
10.71 |
1.795 |
|
|
|
|
|
| 9 |
A |
A |
|
2818 |
2855 |
-37.0 |
0.987 |
|
1.075 |
1.072 |
0.004 |
1.003 |
|
82.66 |
57.04 |
25.62 |
1.449 |
|
|
|
|
|
| 10 |
A |
A |
|
1819 |
1732 |
87.0 |
1.050 |
|
10.335 |
9.993 |
0.342 |
1.034 |
|
341.32 |
182.40 |
158.92 |
1.871 |
|
|
|
|
|
| 11 |
A |
A |
|
1512 |
1497 |
15.4 |
1.010 |
|
1.109 |
1.102 |
0.007 |
1.006 |
|
2.00 |
0.82 |
1.19 |
2.454 |
|
|
|
|
|
| 12 |
A |
A |
|
1493 |
1480 |
12.7 |
1.009 |
|
1.102 |
1.092 |
0.010 |
1.009 |
|
2.47 |
6.69 |
-4.22 |
0.369 |
|
|
|
|
|
| 13 |
A |
A |
|
1472 |
1461 |
11.0 |
1.008 |
|
1.102 |
1.082 |
0.020 |
1.018 |
|
0.39 |
0.83 |
-0.44 |
0.466 |
|
|
|
|
|
| 14 |
A |
A |
|
1447 |
1394 |
53.5 |
1.038 |
|
1.418 |
1.447 |
-0.029 |
0.980 |
|
29.85 |
20.14 |
9.71 |
1.482 |
|
|
|
|
|
| 15 |
A |
A |
|
1371 |
1331 |
40.0 |
1.030 |
|
1.877 |
1.778 |
0.099 |
1.056 |
|
26.06 |
19.32 |
6.74 |
1.349 |
|
|
|
|
|
| 16 |
A |
A |
|
1361 |
1321 |
40.3 |
1.031 |
|
1.603 |
1.647 |
-0.043 |
0.974 |
|
16.68 |
7.94 |
8.73 |
2.099 |
|
|
|
|
|
| 17 |
A |
A |
|
1325 |
1290 |
34.6 |
1.027 |
|
1.375 |
1.300 |
0.075 |
1.058 |
|
3.39 |
5.33 |
-1.94 |
0.635 |
|
|
|
|
|
| 18 |
A |
A |
|
1314 |
1277 |
37.5 |
1.029 |
|
1.443 |
1.360 |
0.083 |
1.061 |
|
27.73 |
1.60 |
26.13 |
17.316 |
|
|
|
|
|
| 19 |
A |
A |
|
1310 |
1276 |
33.7 |
1.026 |
|
1.370 |
1.456 |
-0.086 |
0.941 |
|
12.63 |
20.32 |
-7.68 |
0.622 |
|
|
|
|
|
| 20 |
A |
A |
|
1255 |
1218 |
37.3 |
1.031 |
|
1.649 |
1.229 |
0.420 |
1.342 |
|
16.64 |
0.52 |
16.12 |
32.008 |
|
|
|
|
|
| 21 |
A |
A |
|
1238 |
1215 |
23.2 |
1.019 |
|
1.163 |
1.479 |
-0.317 |
0.786 |
|
0.43 |
4.78 |
-4.35 |
0.089 |
|
|
|
|
|
| 22 |
A |
A |
|
1211 |
1181 |
29.7 |
1.025 |
|
1.388 |
1.519 |
-0.131 |
0.914 |
|
14.06 |
15.19 |
-1.13 |
0.925 |
|
|
|
|
|
| 23 |
A |
A |
|
1190 |
1166 |
24.2 |
1.021 |
|
1.435 |
1.235 |
0.201 |
1.163 |
|
68.04 |
3.81 |
64.23 |
17.873 |
|
|
|
|
|
| 24 |
A |
A |
|
1178 |
1117 |
61.1 |
1.055 |
|
1.760 |
2.042 |
-0.282 |
0.862 |
|
225.84 |
204.28 |
21.55 |
1.105 |
|
|
|
|
|
| 25 |
A |
A |
|
1128 |
1109 |
18.6 |
1.017 |
|
2.059 |
2.172 |
-0.113 |
0.948 |
|
17.20 |
55.12 |
-37.92 |
0.312 |
|
|
|
|
|
| 26 |
A |
A |
|
1094 |
1073 |
20.3 |
1.019 |
|
1.802 |
1.804 |
-0.002 |
0.999 |
|
1.61 |
6.56 |
-4.95 |
0.245 |
|
|
|
|
|
| 27 |
A |
A |
|
1044 |
1051 |
-6.7 |
0.994 |
|
1.742 |
1.748 |
-0.006 |
0.997 |
|
7.47 |
9.35 |
-1.89 |
0.798 |
|
|
|
|
|
| 28 |
A |
A |
|
963 |
969 |
-5.7 |
0.994 |
|
2.186 |
1.994 |
0.191 |
1.096 |
|
6.62 |
9.28 |
-2.67 |
0.713 |
|
|
|
|
|
| 29 |
A |
A |
|
939 |
939 |
-0.3 |
1.000 |
|
2.174 |
2.201 |
-0.028 |
0.988 |
|
12.98 |
10.42 |
2.56 |
1.246 |
|
|
|
|
|
| 30 |
A |
A |
|
905 |
909 |
-3.9 |
0.996 |
|
2.107 |
2.260 |
-0.153 |
0.932 |
|
7.05 |
4.23 |
2.83 |
1.669 |
|
|
|
|
|
| 31 |
A |
A |
|
879 |
892 |
-13.3 |
0.985 |
|
2.514 |
2.366 |
0.148 |
1.062 |
|
18.67 |
9.77 |
8.89 |
1.910 |
|
|
|
|
|
| 32 |
A |
A |
|
864 |
878 |
-13.9 |
0.984 |
|
2.076 |
1.989 |
0.087 |
1.044 |
|
48.55 |
72.31 |
-23.76 |
0.671 |
|
|
|
|
|
| 33 |
A |
A |
|
830 |
822 |
8.3 |
1.010 |
|
2.272 |
2.346 |
-0.073 |
0.969 |
|
36.11 |
13.91 |
22.20 |
2.596 |
|
|
|
|
|
| 34 |
A |
A |
|
763 |
759 |
3.6 |
1.005 |
|
1.589 |
1.501 |
0.088 |
1.059 |
|
3.56 |
6.39 |
-2.83 |
0.557 |
|
|
|
|
|
| 35 |
A |
A |
|
736 |
722 |
13.3 |
1.018 |
|
2.905 |
3.672 |
-0.768 |
0.791 |
|
46.79 |
33.17 |
13.62 |
1.411 |
|
|
|
|
|
| 36 |
A |
A |
|
655 |
654 |
1.1 |
1.002 |
|
2.283 |
1.632 |
0.651 |
1.399 |
|
102.20 |
112.20 |
-10.00 |
0.911 |
|
|
|
|
|
| 37 |
A |
A |
|
606 |
599 |
7.5 |
1.013 |
|
1.880 |
2.287 |
-0.407 |
0.822 |
|
89.37 |
43.94 |
45.43 |
2.034 |
|
|
|
|
|
| 38 |
A |
A |
|
574 |
568 |
6.0 |
1.011 |
|
2.129 |
2.479 |
-0.350 |
0.859 |
|
20.30 |
22.97 |
-2.67 |
0.884 |
|
|
|
|
|
| 39 |
A |
A |
|
494 |
486 |
8.5 |
1.017 |
|
3.924 |
4.195 |
-0.271 |
0.935 |
|
16.30 |
13.96 |
2.34 |
1.167 |
|
|
|
|
|
| 40 |
A |
A |
|
483 |
480 |
3.3 |
1.007 |
|
2.932 |
3.286 |
-0.354 |
0.892 |
|
34.24 |
32.54 |
1.70 |
1.052 |
|
|
|
|
|
| 41 |
A |
A |
|
340 |
348 |
-8.2 |
0.977 |
|
3.306 |
3.268 |
0.038 |
1.012 |
|
2.22 |
2.10 |
0.13 |
1.060 |
|
|
|
|
|
| 42 |
A |
A |
|
253 |
256 |
-2.7 |
0.989 |
|
3.484 |
3.381 |
0.103 |
1.030 |
|
3.74 |
2.61 |
1.13 |
1.432 |
|
|
|
|
|
| 43 |
A |
A |
|
166 |
177 |
-10.3 |
0.942 |
|
2.375 |
2.532 |
-0.157 |
0.938 |
|
0.56 |
0.54 |
0.02 |
1.041 |
|
|
|
|
|
| 44 |
A |
A |
|
39 |
52 |
-13.4 |
0.744 |
|
2.556 |
2.538 |
0.018 |
1.007 |
|
0.19 |
0.17 |
0.01 |
1.070 |
|
|
|
|
|
| 45 |
A |
A |
|
31 |
35 |
-3.5 |
0.899 |
|
5.012 |
4.923 |
0.089 |
1.018 |
|
2.25 |
1.29 |
0.95 |
1.736 |
|
|
|
|
|
| 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.