Compare vibrational frequencies for two calculations
for C5H7N (1H-Pyrrole, 1-methyl-)
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 |
|
3098 |
3125 |
-26.8 |
0.991 |
|
1.108 |
1.109 |
-0.001 |
0.999 |
|
1.94 |
1.29 |
0.65 |
1.504 |
|
|
|
|
|
2 |
A |
A |
|
3091 |
3117 |
-25.9 |
0.992 |
|
1.102 |
1.101 |
0.001 |
1.001 |
|
16.39 |
5.03 |
11.36 |
3.257 |
|
|
|
|
|
3 |
A |
A |
|
3078 |
3106 |
-28.9 |
0.991 |
|
1.093 |
1.092 |
0.000 |
1.000 |
|
9.39 |
2.84 |
6.55 |
3.309 |
|
|
|
|
|
4 |
A |
A |
|
3067 |
3098 |
-31.1 |
0.990 |
|
1.088 |
1.087 |
0.001 |
1.001 |
|
3.26 |
1.05 |
2.20 |
3.090 |
|
|
|
|
|
5 |
A |
A |
|
2974 |
3039 |
-65.0 |
0.979 |
|
1.106 |
1.106 |
0.000 |
1.000 |
|
22.15 |
8.44 |
13.71 |
2.625 |
|
|
|
|
|
6 |
A |
A |
|
2949 |
3016 |
-67.0 |
0.978 |
|
1.100 |
1.105 |
-0.005 |
0.995 |
|
36.23 |
16.08 |
20.15 |
2.253 |
|
|
|
|
|
7 |
A |
A |
|
2889 |
2933 |
-43.9 |
0.985 |
|
1.038 |
1.033 |
0.005 |
1.005 |
|
71.81 |
44.69 |
27.12 |
1.607 |
|
|
|
|
|
8 |
A |
A |
|
1547 |
1493 |
54.8 |
1.037 |
|
3.883 |
2.968 |
0.914 |
1.308 |
|
2.84 |
32.70 |
-29.86 |
0.087 |
|
|
|
|
|
9 |
A |
A |
|
1519 |
1491 |
28.3 |
1.019 |
|
2.643 |
3.465 |
-0.822 |
0.763 |
|
59.17 |
0.88 |
58.30 |
67.582 |
|
|
|
|
|
10 |
A |
A |
|
1492 |
1485 |
7.0 |
1.005 |
|
1.083 |
1.187 |
-0.104 |
0.912 |
|
4.23 |
8.17 |
-3.93 |
0.518 |
|
|
|
|
|
11 |
A |
A |
|
1471 |
1461 |
10.8 |
1.007 |
|
1.052 |
1.059 |
-0.007 |
0.993 |
|
11.56 |
12.39 |
-0.83 |
0.933 |
|
|
|
|
|
12 |
A |
A |
|
1442 |
1413 |
29.0 |
1.021 |
|
1.299 |
1.316 |
-0.017 |
0.987 |
|
34.43 |
13.43 |
21.00 |
2.564 |
|
|
|
|
|
13 |
A |
A |
|
1393 |
1392 |
1.0 |
1.001 |
|
3.975 |
3.951 |
0.024 |
1.006 |
|
7.90 |
0.86 |
7.04 |
9.163 |
|
|
|
|
|
14 |
A |
A |
|
1367 |
1390 |
-22.8 |
0.984 |
|
4.135 |
4.276 |
-0.142 |
0.967 |
|
0.12 |
8.38 |
-8.26 |
0.014 |
|
|
|
|
|
15 |
A |
A |
|
1287 |
1272 |
15.2 |
1.012 |
|
4.075 |
4.339 |
-0.264 |
0.939 |
|
75.68 |
39.59 |
36.09 |
1.911 |
|
|
|
|
|
16 |
A |
A |
|
1280 |
1243 |
36.8 |
1.030 |
|
1.288 |
1.284 |
0.004 |
1.003 |
|
0.47 |
0.15 |
0.31 |
3.045 |
|
|
|
|
|
17 |
A |
A |
|
1128 |
1108 |
19.7 |
1.018 |
|
1.286 |
1.284 |
0.002 |
1.002 |
|
6.67 |
7.10 |
-0.43 |
0.940 |
|
|
|
|
|
18 |
A |
A |
|
1087 |
1075 |
12.0 |
1.011 |
|
1.191 |
1.250 |
-0.059 |
0.953 |
|
6.47 |
17.61 |
-11.14 |
0.367 |
|
|
|
|
|
19 |
A |
A |
|
1085 |
1071 |
13.9 |
1.013 |
|
1.336 |
1.200 |
0.136 |
1.113 |
|
40.08 |
9.18 |
30.90 |
4.365 |
|
|
|
|
|
20 |
A |
A |
|
1041 |
1055 |
-13.9 |
0.987 |
|
1.510 |
2.145 |
-0.635 |
0.704 |
|
4.34 |
5.07 |
-0.73 |
0.856 |
|
|
|
|
|
21 |
A |
A |
|
1021 |
1029 |
-7.6 |
0.993 |
|
2.274 |
1.427 |
0.847 |
1.593 |
|
0.14 |
7.45 |
-7.31 |
0.018 |
|
|
|
|
|
22 |
A |
A |
|
954 |
944 |
9.4 |
1.010 |
|
2.302 |
2.231 |
0.070 |
1.032 |
|
13.08 |
4.48 |
8.61 |
2.922 |
|
|
|
|
|
23 |
A |
A |
|
895 |
839 |
56.0 |
1.067 |
|
1.333 |
5.840 |
-4.507 |
0.228 |
|
0.02 |
0.00 |
0.02 |
13.313 |
|
|
|
|
|
24 |
A |
A |
|
862 |
733 |
129.0 |
1.176 |
|
1.297 |
1.056 |
0.241 |
1.228 |
|
0.98 |
0.14 |
0.84 |
7.209 |
|
|
|
|
|
25 |
A |
A |
|
860 |
703 |
156.8 |
1.223 |
|
5.915 |
1.178 |
4.737 |
5.021 |
|
0.38 |
6.22 |
-5.84 |
0.061 |
|
|
|
|
|
26 |
A |
A |
|
743 |
665 |
77.6 |
1.117 |
|
1.175 |
1.087 |
0.088 |
1.081 |
|
98.11 |
102.02 |
-3.91 |
0.962 |
|
|
|
|
|
27 |
A |
A |
|
722 |
643 |
78.8 |
1.123 |
|
1.288 |
4.256 |
-2.968 |
0.303 |
|
0.10 |
4.96 |
-4.86 |
0.019 |
|
|
|
|
|
28 |
A |
A |
|
648 |
587 |
61.0 |
1.104 |
|
4.220 |
1.254 |
2.966 |
3.366 |
|
5.61 |
0.04 |
5.56 |
125.445 |
|
|
|
|
|
29 |
A |
A |
|
610 |
570 |
39.4 |
1.069 |
|
3.024 |
7.295 |
-4.271 |
0.415 |
|
0.00 |
2.24 |
-2.24 |
0.001 |
|
|
|
|
|
30 |
A |
A |
|
595 |
544 |
50.8 |
1.093 |
|
3.545 |
8.936 |
-5.391 |
0.397 |
|
17.43 |
0.00 |
17.43 |
13408.460 |
|
|
|
|
|
31 |
A |
A |
|
346 |
340 |
5.9 |
1.017 |
|
2.579 |
2.580 |
-0.001 |
1.000 |
|
0.57 |
0.63 |
-0.06 |
0.909 |
|
|
|
|
|
32 |
A |
A |
|
173 |
177 |
-4.1 |
0.977 |
|
3.407 |
3.429 |
-0.021 |
0.994 |
|
4.91 |
4.02 |
0.89 |
1.220 |
|
|
|
|
|
33 |
A |
A |
|
78 |
97 |
-19.6 |
0.798 |
|
1.049 |
1.048 |
0.001 |
1.001 |
|
0.15 |
0.05 |
0.10 |
2.862 |
|
|
|
|
|
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.