|
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 PF6 (Hexafluorophosphate neutral)
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 |
A1 |
A1 |
|
902 |
898 |
3.7 |
1.004 |
|
22.913 |
23.410 |
-0.497
0.979 |
|
329.13 |
321.57 |
1.024 |
| 2 |
A1 |
A1 |
|
729 |
733 |
-4.2 |
0.994 |
|
19.317 |
19.092 |
0.226
1.012 |
|
22.26 |
8.52 |
2.613 |
| 3 |
A1 |
A1 |
|
584 |
641 |
-57.0 |
0.911 |
|
19.065 |
19.011 |
0.054 |
1.003 |
|
9.76 |
0.21 |
46.692 |
| 4 |
A1 |
A1 |
|
518 |
510 |
7.5 |
1.015 |
|
21.356 |
21.337 |
0.020 |
1.001 |
|
123.71 |
101.73 |
1.216 |
| 5 |
A1 |
A1 |
|
406 |
402 |
4.2 |
1.010 |
|
19.042 |
19.003 |
0.040 |
1.002 |
|
2.67 |
0.26 |
10.195 |
| 6 |
A1 |
A1 |
|
280 |
268 |
11.7 |
1.044 |
|
19.007 |
19.003 |
0.004 |
1.000 |
|
0.10 |
0.00 |
20.938 |
| 7 |
A2 |
A2 |
|
441 |
426 |
15.2 |
1.036 |
|
18.998 |
18.998 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 8 |
A2 |
A2 |
|
297 |
294 |
2.9 |
1.010 |
|
18.998 |
18.998 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 9 |
B1 |
B1 |
|
1001 |
984 |
17.5 |
1.018 |
|
24.442 |
24.467 |
-0.024 |
0.999 |
|
404.94 |
339.65 |
1.192 |
| 10 |
B1 |
B1 |
|
501 |
483 |
17.6 |
1.036 |
|
20.349 |
20.371 |
-0.023 |
0.999 |
|
46.09 |
39.28 |
1.173 |
| 11 |
B1 |
B1 |
|
434 |
422 |
11.4 |
1.027 |
|
19.253 |
19.217 |
0.036 |
1.002 |
|
2.93 |
2.17 |
1.354 |
| 12 |
B2 |
B2 |
|
2638 |
12109 |
-9470.6 |
0.218 |
|
23.935 |
23.462 |
0.473
1.020 |
|
119102.10 |
0.00 |
|
| 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.