Compare vibrational frequencies for two calculations
for CH3NCO (methylisocyante)
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' |
|
2990 |
3044 |
-54.5 |
0.982 |
|
1.104 |
1.105 |
-0.001 |
0.999 |
|
25.29 |
11.49 |
13.80 |
2.200 |
|
83.69 |
74.57 |
9.12 |
1.122 |
2 |
A' |
A' |
|
2902 |
2937 |
-35.3 |
0.988 |
|
1.033 |
1.033 |
0.001 |
1.001 |
|
45.36 |
40.95 |
4.41 |
1.108 |
|
136.88 |
130.63 |
6.25 |
1.048 |
3 |
A' |
A' |
|
2280 |
2267 |
13.2 |
1.006 |
|
12.100 |
12.342 |
-0.243 |
0.980 |
|
1608.31 |
771.54 |
836.77 |
2.085 |
|
2.89 |
0.52 |
2.37 |
5.548 |
4 |
A' |
A' |
|
1493 |
1472 |
21.2 |
1.014 |
|
2.435 |
1.073 |
1.362 |
2.269 |
|
0.63 |
5.07 |
-4.45 |
0.123 |
|
5.60 |
14.40 |
-8.80 |
0.389 |
5 |
A' |
A' |
|
1467 |
1429 |
37.5 |
1.026 |
|
1.403 |
1.179 |
0.224 |
1.190 |
|
9.56 |
27.47 |
-17.91 |
0.348 |
|
20.98 |
11.70 |
9.29 |
1.794 |
6 |
A' |
A' |
|
1442 |
1401 |
41.4 |
1.030 |
|
1.292 |
8.135 |
-6.843 |
0.159 |
|
59.48 |
23.27 |
36.22 |
2.556 |
|
18.39 |
33.49 |
-15.11 |
0.549 |
7 |
A' |
A' |
|
1138 |
1121 |
16.7 |
1.015 |
|
1.260 |
1.278 |
-0.018 |
0.986 |
|
27.60 |
19.10 |
8.50 |
1.445 |
|
3.29 |
3.94 |
-0.64 |
0.836 |
8 |
A' |
A' |
|
837 |
846 |
-9.1 |
0.989 |
|
6.274 |
6.323 |
-0.049 |
0.992 |
|
52.05 |
27.79 |
24.26 |
1.873 |
|
9.29 |
15.58 |
-6.29 |
0.596 |
9 |
A' |
A' |
|
640 |
583 |
56.7 |
1.097 |
|
11.488 |
11.208 |
0.279 |
1.025 |
|
60.78 |
24.46 |
36.32 |
2.485 |
|
0.28 |
0.52 |
-0.24 |
0.535 |
10 |
A' |
A' |
|
123 |
173 |
-49.1 |
0.715 |
|
4.473 |
4.313 |
0.160 |
1.037 |
|
23.60 |
18.72 |
4.88 |
1.260 |
|
0.95 |
1.81 |
-0.86 |
0.523 |
11 |
A" |
A" |
|
2963 |
3019 |
-55.7 |
0.982 |
|
1.108 |
1.107 |
0.000 |
1.000 |
|
31.64 |
15.73 |
15.91 |
2.011 |
|
70.95 |
62.30 |
8.65 |
1.139 |
12 |
A" |
A" |
|
1486 |
1478 |
8.5 |
1.006 |
|
1.044 |
1.046 |
-0.002 |
0.998 |
|
4.20 |
5.54 |
-1.34 |
0.758 |
|
20.23 |
21.13 |
-0.90 |
0.957 |
13 |
A" |
A" |
|
1116 |
1099 |
17.3 |
1.016 |
|
1.249 |
1.251 |
-0.002 |
0.999 |
|
1.38 |
0.03 |
1.34 |
42.255 |
|
2.86 |
3.54 |
-0.68 |
0.809 |
14 |
A" |
A" |
|
611 |
531 |
79.4 |
1.149 |
|
12.574 |
12.536 |
0.038 |
1.003 |
|
57.64 |
21.21 |
36.43 |
2.718 |
|
0.98 |
0.53 |
0.45 |
1.854 |
15 |
A" |
A" |
|
26 |
71 |
-45.4 |
0.361 |
|
1.624 |
1.500 |
0.124 |
1.083 |
|
3.81 |
2.64 |
1.17 |
1.441 |
|
1.07 |
1.35 |
-0.28 |
0.791 |
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.