Compare vibrational frequencies for two calculations
for C4H4N2 (Pyrazine)
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 |
Ag |
Ag |
|
3056 |
3060 |
-4.1 |
0.999 |
|
1.101 |
1.101 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
Ag |
Ag |
|
1625 |
1547 |
77.9 |
1.050 |
|
4.879 |
4.678 |
0.201 |
1.043 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
Ag |
Ag |
|
1223 |
1208 |
15.0 |
1.012 |
|
1.236 |
1.225 |
0.011 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
Ag |
Ag |
|
1016 |
982 |
34.5 |
1.035 |
|
5.394 |
5.878 |
-0.484 |
0.918 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 5 |
Ag |
Ag |
|
587 |
571 |
16.8 |
1.030 |
|
8.757 |
8.813 |
-0.057 |
0.994 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 6 |
Au |
Au |
|
1009 |
905 |
103.4 |
1.114 |
|
1.510 |
1.539 |
-0.028 |
0.982 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 7 |
Au |
Au |
|
383 |
324 |
59.2 |
1.183 |
|
2.419 |
2.350 |
0.069 |
1.029 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 8 |
B1g |
B1g |
|
941 |
890 |
50.4 |
1.057 |
|
1.259 |
1.259 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 9 |
B1u |
B1u |
|
3035 |
3042 |
-7.4 |
0.998 |
|
1.091 |
1.091 |
0.000 |
1.000 |
|
10.13 |
5.67 |
4.47 |
1.788 |
|
|
|
|
|
| 10 |
B1u |
B1u |
|
1502 |
1444 |
58.4 |
1.040 |
|
2.086 |
1.861 |
0.225 |
1.121 |
|
1.28 |
4.01 |
-2.74 |
0.318 |
|
|
|
|
|
| 11 |
B1u |
B1u |
|
1134 |
1109 |
25.1 |
1.023 |
|
1.858 |
2.165 |
-0.307 |
0.858 |
|
8.37 |
3.14 |
5.22 |
2.662 |
|
|
|
|
|
| 12 |
B1u |
B1u |
|
1007 |
980 |
26.4 |
1.027 |
|
6.115 |
5.506 |
0.609 |
1.111 |
|
40.86 |
37.87 |
2.99 |
1.079 |
|
|
|
|
|
| 13 |
B2g |
B2g |
|
988 |
894 |
93.4 |
1.104 |
|
1.358 |
1.187 |
0.170 |
1.144 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 14 |
B2g |
B2g |
|
752 |
704 |
48.2 |
1.068 |
|
3.753 |
6.185 |
-2.432 |
0.607 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 15 |
B2u |
B2u |
|
3050 |
3055 |
-5.2 |
0.998 |
|
1.096 |
1.096 |
0.000 |
1.000 |
|
72.36 |
48.79 |
23.57 |
1.483 |
|
|
|
|
|
| 16 |
B2u |
B2u |
|
1413 |
1387 |
25.9 |
1.019 |
|
1.803 |
1.907 |
-0.103 |
0.946 |
|
45.73 |
33.87 |
11.86 |
1.350 |
|
|
|
|
|
| 17 |
B2u |
B2u |
|
1081 |
1287 |
-205.6 |
0.840 |
|
2.185 |
7.672 |
-5.486 |
0.285 |
|
0.90 |
0.13 |
0.77 |
6.819 |
|
|
|
|
|
| 18 |
B2u |
B2u |
|
1002 |
1049 |
-47.8 |
0.954 |
|
5.781 |
1.886 |
3.894 |
3.064 |
|
58.42 |
12.02 |
46.40 |
4.859 |
|
|
|
|
|
| 19 |
B3g |
B3g |
|
3033 |
3042 |
-8.3 |
0.997 |
|
1.088 |
1.087 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 20 |
B3g |
B3g |
|
1589 |
1498 |
91.5 |
1.061 |
|
8.428 |
7.735 |
0.694 |
1.090 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 21 |
B3g |
B3g |
|
1345 |
1316 |
29.2 |
1.022 |
|
1.204 |
1.220 |
-0.016 |
0.987 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 22 |
B3g |
B3g |
|
700 |
677 |
22.9 |
1.034 |
|
6.931 |
6.931 |
-0.001 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 23 |
B3u |
B3u |
|
806 |
755 |
50.4 |
1.067 |
|
1.145 |
1.127 |
0.018 |
1.016 |
|
25.76 |
27.12 |
-1.37 |
0.950 |
|
|
|
|
|
| 24 |
B3u |
B3u |
|
438 |
400 |
38.9 |
1.097 |
|
6.741 |
7.423 |
-0.682 |
0.908 |
|
28.82 |
24.34 |
4.48 |
1.184 |
|
|
|
|
|
| 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.