Compare vibrational frequencies for two calculations
for CH2CHCONH2 (Acrylamide)
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 |
|
3570 |
3540 |
30.1 |
1.009 |
|
1.106 |
1.104 |
0.002 |
1.002 |
|
54.56 |
43.21 |
11.36 |
1.263 |
|
|
|
|
|
| 2 |
A |
A |
|
3453 |
3413 |
40.4 |
1.012 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
67.27 |
59.65 |
7.63 |
1.128 |
|
|
|
|
|
| 3 |
A |
A |
|
3094 |
3134 |
-40.1 |
0.987 |
|
1.118 |
1.118 |
-0.001 |
0.999 |
|
3.80 |
2.28 |
1.52 |
1.667 |
|
|
|
|
|
| 4 |
A |
A |
|
3020 |
3046 |
-25.4 |
0.992 |
|
1.087 |
1.084 |
0.002 |
1.002 |
|
14.58 |
8.95 |
5.63 |
1.629 |
|
|
|
|
|
| 5 |
A |
A |
|
3004 |
3033 |
-28.9 |
0.990 |
|
1.069 |
1.068 |
0.001 |
1.001 |
|
11.95 |
4.60 |
7.35 |
2.596 |
|
|
|
|
|
| 6 |
A |
A |
|
1769 |
1713 |
56.0 |
1.033 |
|
8.366 |
7.847 |
0.518 |
1.066 |
|
353.92 |
213.81 |
140.11 |
1.655 |
|
|
|
|
|
| 7 |
A |
A |
|
1674 |
1623 |
51.2 |
1.032 |
|
4.633 |
4.872 |
-0.238 |
0.951 |
|
59.01 |
22.82 |
36.18 |
2.585 |
|
|
|
|
|
| 8 |
A |
A |
|
1616 |
1570 |
46.0 |
1.029 |
|
1.226 |
1.243 |
-0.017 |
0.986 |
|
150.16 |
111.82 |
38.34 |
1.343 |
|
|
|
|
|
| 9 |
A |
A |
|
1423 |
1400 |
23.0 |
1.016 |
|
1.360 |
1.383 |
-0.023 |
0.983 |
|
109.96 |
85.59 |
24.38 |
1.285 |
|
|
|
|
|
| 10 |
A |
A |
|
1329 |
1312 |
17.1 |
1.013 |
|
1.870 |
1.979 |
-0.109 |
0.945 |
|
72.82 |
62.44 |
10.39 |
1.166 |
|
|
|
|
|
| 11 |
A |
A |
|
1267 |
1248 |
19.4 |
1.016 |
|
1.671 |
1.534 |
0.137 |
1.089 |
|
138.41 |
69.55 |
68.87 |
1.990 |
|
|
|
|
|
| 12 |
A |
A |
|
1100 |
1076 |
24.3 |
1.023 |
|
1.983 |
1.955 |
0.028 |
1.014 |
|
6.24 |
4.00 |
2.25 |
1.562 |
|
|
|
|
|
| 13 |
A |
A |
|
1029 |
1007 |
21.6 |
1.021 |
|
1.337 |
1.369 |
-0.032 |
0.976 |
|
35.49 |
3.60 |
31.89 |
9.853 |
|
|
|
|
|
| 14 |
A |
A |
|
1026 |
962 |
64.4 |
1.067 |
|
1.383 |
1.065 |
0.318 |
1.298 |
|
6.61 |
36.34 |
-29.73 |
0.182 |
|
|
|
|
|
| 15 |
A |
A |
|
999 |
912 |
87.7 |
1.096 |
|
1.102 |
1.327 |
-0.225 |
0.830 |
|
21.19 |
16.29 |
4.90 |
1.301 |
|
|
|
|
|
| 16 |
A |
A |
|
815 |
794 |
21.4 |
1.027 |
|
4.387 |
2.555 |
1.833 |
1.717 |
|
52.97 |
6.89 |
46.07 |
7.685 |
|
|
|
|
|
| 17 |
A |
A |
|
798 |
750 |
48.6 |
1.065 |
|
2.525 |
4.669 |
-2.144 |
0.541 |
|
5.70 |
27.68 |
-21.99 |
0.206 |
|
|
|
|
|
| 18 |
A |
A |
|
604 |
593 |
11.1 |
1.019 |
|
2.847 |
1.969 |
0.878 |
1.446 |
|
21.90 |
28.40 |
-6.50 |
0.771 |
|
|
|
|
|
| 19 |
A |
A |
|
587 |
571 |
15.4 |
1.027 |
|
1.347 |
1.710 |
-0.363 |
0.788 |
|
10.18 |
9.47 |
0.71 |
1.075 |
|
|
|
|
|
| 20 |
A |
A |
|
460 |
450 |
10.7 |
1.024 |
|
1.430 |
2.384 |
-0.954 |
0.600 |
|
9.58 |
8.73 |
0.85 |
1.097 |
|
|
|
|
|
| 21 |
A |
A |
|
453 |
441 |
11.9 |
1.027 |
|
2.292 |
1.441 |
0.851 |
1.590 |
|
6.49 |
29.44 |
-22.95 |
0.220 |
|
|
|
|
|
| 22 |
A |
A |
|
272 |
292 |
-20.6 |
0.930 |
|
3.233 |
1.265 |
1.968 |
2.555 |
|
7.95 |
267.72 |
-259.77 |
0.030 |
|
|
|
|
|
| 23 |
A |
A |
|
162 |
270 |
-107.8 |
0.600 |
|
1.508 |
3.211 |
-1.704 |
0.469 |
|
254.08 |
6.65 |
247.43 |
38.200 |
|
|
|
|
|
| 24 |
A |
A |
|
91 |
91 |
0.1 |
1.001 |
|
1.746 |
2.300 |
-0.554 |
0.759 |
|
60.32 |
6.48 |
53.84 |
9.307 |
|
|
|
|
|
| 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.