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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for SiH4+ (Silane cation)
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 |
|
2264 |
2292 |
-27.9 |
0.988 |
|
1.026 |
1.026 |
0.000 |
1.000 |
|
3.21 |
0.43 |
7.492 |
| 2 |
A1 |
A1 |
|
1782 |
1866 |
-84.4 |
0.955 |
|
1.059 |
1.058 |
0.002 |
1.001 |
|
24.16 |
10.10 |
2.391 |
| 3 |
A1 |
A1 |
|
962 |
949 |
13.3 |
1.014 |
|
1.017 |
1.022 |
-0.005 |
0.995 |
|
34.61 |
39.79 |
0.870 |
| 4 |
A1 |
A1 |
|
743 |
641 |
102.4 |
1.160 |
|
1.056 |
1.053 |
0.004 |
1.004 |
|
56.89 |
14.90 |
3.818 |
| 5 |
A2 |
A2 |
|
649 |
679 |
-30.6 |
0.955 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 6 |
B1 |
B1 |
|
1239 |
1489 |
-250.0 |
0.832 |
|
1.009 |
1.010 |
-0.000 |
1.000 |
|
434.64 |
211.02 |
2.060 |
| 7 |
B1 |
B1 |
|
182i |
483 |
-664.9 |
-0.376 |
|
1.135 |
1.133 |
0.002 |
1.002 |
|
95.33 |
2.50 |
38.166 |
| 8 |
B2 |
B2 |
|
2308 |
2345 |
-37.5 |
0.984 |
|
1.062 |
1.063 |
-0.001 |
0.999 |
|
9.02 |
1.13 |
8.011 |
| 9 |
B2 |
B2 |
|
770 |
781 |
-11.0 |
0.986 |
|
1.077 |
1.075 |
0.002 |
1.002 |
|
45.60 |
32.75 |
1.393 |
| 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.