|
Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Comparisons > Vibrations > Vibrations > 2 calculations
|
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) |
| mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
| 1 |
Ag |
Ag |
|
3056 |
3060 |
-4.0 |
0.999 |
|
1.101 |
1.101 |
-0.000 |
1.000 |
|
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 |
|
| 3 |
Ag |
Ag |
|
1222 |
1208 |
15.0 |
1.012 |
|
1.236 |
1.225 |
0.011 |
1.009 |
|
0.00 |
0.00 |
|
| 4 |
Ag |
Ag |
|
1016 |
982 |
34.5 |
1.035 |
|
5.396 |
5.878 |
-0.482
0.918 |
|
0.00 |
0.00 |
|
| 5 |
Ag |
Ag |
|
588 |
571 |
16.9 |
1.030 |
|
8.757 |
8.813 |
-0.057 |
0.994 |
|
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 |
|
| 7 |
Au |
Au |
|
383 |
324 |
59.2 |
1.183 |
|
2.419 |
2.350 |
0.069 |
1.029 |
|
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 |
|
| 9 |
B1u |
B1u |
|
3035 |
3042 |
-7.4 |
0.998 |
|
1.091 |
1.091 |
0.000 |
1.000 |
|
10.13 |
5.67 |
1.788 |
| 10 |
B1u |
B1u |
|
1502 |
1444 |
58.3 |
1.040 |
|
2.086 |
1.861 |
0.225
1.121 |
|
1.28 |
4.01 |
0.318 |
| 11 |
B1u |
B1u |
|
1134 |
1109 |
25.1 |
1.023 |
|
1.858 |
2.165 |
-0.307
0.858 |
|
8.36 |
3.14 |
2.660 |
| 12 |
B1u |
B1u |
|
1007 |
980 |
26.4 |
1.027 |
|
6.114 |
5.506 |
0.609
1.111 |
|
40.86 |
37.87 |
1.079 |
| scaled by |
|
|
0.8985 |
0.943 |
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.