Compare vibrational frequencies for two calculations
for CH3NO2 (Methane, nitro-)
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' |
|
3027 |
3075 |
-47.8 |
0.984 |
|
1.104 |
1.106 |
-0.002 |
0.998 |
|
2.50 |
1.20 |
1.30 |
2.080 |
|
47.18 |
|
|
|
| 2 |
A' |
A' |
|
2940 |
2972 |
-31.8 |
0.989 |
|
1.033 |
1.030 |
0.003 |
1.002 |
|
1.93 |
1.25 |
0.68 |
1.542 |
|
96.37 |
|
|
|
| 3 |
A' |
A' |
|
1517 |
1448 |
69.3 |
1.048 |
|
13.107 |
1.052 |
12.056 |
12.465 |
|
103.97 |
10.80 |
93.17 |
9.625 |
|
12.25 |
|
|
|
| 4 |
A' |
A' |
|
1456 |
1381 |
74.6 |
1.054 |
|
1.055 |
1.193 |
-0.138 |
0.884 |
|
11.34 |
0.89 |
10.45 |
12.725 |
|
12.68 |
|
|
|
| 5 |
A' |
A' |
|
1411 |
1353 |
57.9 |
1.043 |
|
1.195 |
12.768 |
-11.573 |
0.094 |
|
0.12 |
59.39 |
-59.26 |
0.002 |
|
1.25 |
|
|
|
| 6 |
A' |
A' |
|
1142 |
1105 |
37.6 |
1.034 |
|
1.586 |
1.476 |
0.110 |
1.075 |
|
1.99 |
0.37 |
1.62 |
5.381 |
|
1.21 |
|
|
|
| 7 |
A' |
A' |
|
945 |
889 |
55.6 |
1.063 |
|
8.875 |
8.234 |
0.641 |
1.078 |
|
4.82 |
5.67 |
-0.85 |
0.850 |
|
9.95 |
|
|
|
| 8 |
A' |
A' |
|
669 |
634 |
34.7 |
1.055 |
|
5.748 |
6.791 |
-1.044 |
0.846 |
|
42.03 |
27.34 |
14.68 |
1.537 |
|
5.10 |
|
|
|
| 9 |
A' |
A' |
|
620 |
566 |
54.2 |
1.096 |
|
3.383 |
3.838 |
-0.455 |
0.881 |
|
15.75 |
4.17 |
11.58 |
3.779 |
|
2.15 |
|
|
|
| 10 |
A" |
A" |
|
3059 |
3099 |
-39.9 |
0.987 |
|
1.112 |
1.111 |
0.002 |
1.002 |
|
1.04 |
0.08 |
0.95 |
12.410 |
|
41.39 |
|
|
|
| 11 |
A" |
A" |
|
1689 |
1712 |
-22.5 |
0.987 |
|
9.991 |
11.786 |
-1.795 |
0.848 |
|
582.82 |
83.76 |
499.07 |
6.958 |
|
0.79 |
|
|
|
| 12 |
A" |
A" |
|
1444 |
1443 |
1.3 |
1.001 |
|
1.059 |
1.055 |
0.004 |
1.004 |
|
37.84 |
19.18 |
18.66 |
1.973 |
|
11.18 |
|
|
|
| 13 |
A" |
A" |
|
1108 |
1085 |
23.3 |
1.021 |
|
1.386 |
1.364 |
0.022 |
1.016 |
|
31.45 |
2.26 |
29.19 |
13.917 |
|
3.83 |
|
|
|
| 14 |
A" |
A" |
|
476 |
457 |
18.4 |
1.040 |
|
3.396 |
3.343 |
0.053 |
1.016 |
|
1.45 |
0.49 |
0.96 |
2.942 |
|
0.99 |
|
|
|
| 15 |
A" |
A" |
|
17 |
27 |
-9.8 |
0.630 |
|
1.096 |
1.094 |
0.002 |
1.002 |
|
0.02 |
0.05 |
-0.02 |
0.449 |
|
0.60 |
|
|
|
| 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.