Compare vibrational frequencies for two calculations
for C2H6N2O2 (Dimethylnitroamine)
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 |
3076 |
-48.5 |
0.984 |
|
1.106 |
1.105 |
0.001 |
1.001 |
|
9.64 |
2.71 |
6.94 |
3.562 |
|
|
|
|
|
| 2 |
A |
A |
|
3024 |
3073 |
-49.7 |
0.984 |
|
1.103 |
1.104 |
-0.000 |
1.000 |
|
5.32 |
0.88 |
4.44 |
6.026 |
|
|
|
|
|
| 3 |
A |
A |
|
2987 |
3028 |
-40.8 |
0.987 |
|
1.092 |
1.094 |
-0.001 |
0.999 |
|
48.12 |
24.75 |
23.37 |
1.944 |
|
|
|
|
|
| 4 |
A |
A |
|
2977 |
3023 |
-45.9 |
0.985 |
|
1.096 |
1.096 |
0.000 |
1.000 |
|
0.02 |
0.03 |
-0.01 |
0.591 |
|
|
|
|
|
| 5 |
A |
A |
|
2904 |
2926 |
-21.7 |
0.993 |
|
1.047 |
1.044 |
0.003 |
1.003 |
|
42.38 |
35.39 |
7.00 |
1.198 |
|
|
|
|
|
| 6 |
A |
A |
|
2898 |
2922 |
-24.3 |
0.992 |
|
1.044 |
1.043 |
0.001 |
1.001 |
|
25.96 |
15.05 |
10.92 |
1.726 |
|
|
|
|
|
| 7 |
A |
A |
|
1646 |
1684 |
-38.1 |
0.977 |
|
12.003 |
13.621 |
-1.618 |
0.881 |
|
543.10 |
168.37 |
374.73 |
3.226 |
|
|
|
|
|
| 8 |
A |
A |
|
1499 |
1485 |
14.3 |
1.010 |
|
1.210 |
1.062 |
0.147 |
1.139 |
|
129.10 |
51.35 |
77.76 |
2.514 |
|
|
|
|
|
| 9 |
A |
A |
|
1489 |
1466 |
22.4 |
1.015 |
|
1.238 |
1.048 |
0.190 |
1.181 |
|
20.41 |
0.09 |
20.32 |
233.261 |
|
|
|
|
|
| 10 |
A |
A |
|
1478 |
1465 |
13.4 |
1.009 |
|
1.051 |
1.090 |
-0.039 |
0.964 |
|
1.53 |
12.56 |
-11.03 |
0.122 |
|
|
|
|
|
| 11 |
A |
A |
|
1470 |
1451 |
18.5 |
1.013 |
|
1.095 |
1.055 |
0.040 |
1.038 |
|
24.00 |
12.27 |
11.73 |
1.956 |
|
|
|
|
|
| 12 |
A |
A |
|
1465 |
1441 |
24.0 |
1.017 |
|
1.051 |
1.242 |
-0.190 |
0.847 |
|
8.35 |
31.73 |
-23.38 |
0.263 |
|
|
|
|
|
| 13 |
A |
A |
|
1429 |
1401 |
28.8 |
1.021 |
|
1.156 |
1.158 |
-0.001 |
0.999 |
|
1.65 |
3.32 |
-1.67 |
0.496 |
|
|
|
|
|
| 14 |
A |
A |
|
1393 |
1310 |
83.1 |
1.063 |
|
3.410 |
4.868 |
-1.458 |
0.700 |
|
336.85 |
268.51 |
68.34 |
1.255 |
|
|
|
|
|
| 15 |
A |
A |
|
1298 |
1268 |
30.2 |
1.024 |
|
4.490 |
4.832 |
-0.342 |
0.929 |
|
0.55 |
8.86 |
-8.31 |
0.062 |
|
|
|
|
|
| 16 |
A |
A |
|
1277 |
1226 |
51.2 |
1.042 |
|
2.515 |
2.280 |
0.236 |
1.103 |
|
12.91 |
2.35 |
10.56 |
5.499 |
|
|
|
|
|
| 17 |
A |
A |
|
1142 |
1121 |
21.6 |
1.019 |
|
1.360 |
1.397 |
-0.037 |
0.974 |
|
38.76 |
65.54 |
-26.78 |
0.591 |
|
|
|
|
|
| 18 |
A |
A |
|
1114 |
1092 |
22.9 |
1.021 |
|
1.222 |
1.222 |
0.000 |
1.000 |
|
3.26 |
3.29 |
-0.03 |
0.991 |
|
|
|
|
|
| 19 |
A |
A |
|
1039 |
1020 |
18.6 |
1.018 |
|
1.479 |
1.431 |
0.048 |
1.034 |
|
21.48 |
12.18 |
9.30 |
1.763 |
|
|
|
|
|
| 20 |
A |
A |
|
1035 |
969 |
66.1 |
1.068 |
|
2.479 |
2.738 |
-0.259 |
0.905 |
|
74.59 |
62.56 |
12.02 |
1.192 |
|
|
|
|
|
| 21 |
A |
A |
|
851 |
815 |
36.4 |
1.045 |
|
6.118 |
7.144 |
-1.026 |
0.856 |
|
9.87 |
19.24 |
-9.37 |
0.513 |
|
|
|
|
|
| 22 |
A |
A |
|
818 |
733 |
85.8 |
1.117 |
|
12.393 |
12.291 |
0.102 |
1.008 |
|
35.54 |
18.32 |
17.22 |
1.940 |
|
|
|
|
|
| 23 |
A |
A |
|
625 |
598 |
26.5 |
1.044 |
|
5.544 |
5.747 |
-0.203 |
0.965 |
|
6.29 |
1.44 |
4.84 |
4.354 |
|
|
|
|
|
| 24 |
A |
A |
|
607 |
583 |
24.1 |
1.041 |
|
6.463 |
6.097 |
0.366 |
1.060 |
|
19.17 |
5.71 |
13.47 |
3.358 |
|
|
|
|
|
| 25 |
A |
A |
|
415 |
409 |
5.3 |
1.013 |
|
2.432 |
2.334 |
0.098 |
1.042 |
|
4.88 |
3.76 |
1.12 |
1.299 |
|
|
|
|
|
| 26 |
A |
A |
|
351 |
348 |
2.7 |
1.008 |
|
3.446 |
3.189 |
0.257 |
1.081 |
|
2.64 |
1.61 |
1.03 |
1.638 |
|
|
|
|
|
| 27 |
A |
A |
|
215 |
235 |
-20.0 |
0.915 |
|
2.267 |
2.943 |
-0.676 |
0.770 |
|
7.72 |
14.94 |
-7.22 |
0.516 |
|
|
|
|
|
| 28 |
A |
A |
|
152 |
166 |
-14.0 |
0.916 |
|
1.081 |
1.112 |
-0.031 |
0.972 |
|
0.58 |
0.50 |
0.07 |
1.146 |
|
|
|
|
|
| 29 |
A |
A |
|
129 |
160 |
-31.0 |
0.806 |
|
1.345 |
1.183 |
0.162 |
1.137 |
|
5.09 |
3.85 |
1.24 |
1.323 |
|
|
|
|
|
| 30 |
A |
A |
|
120 |
111 |
9.4 |
1.085 |
|
5.194 |
5.018 |
0.176 |
1.035 |
|
0.07 |
0.05 |
0.03 |
1.569 |
|
|
|
|
|
| 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.