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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) 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 SiH5+ (Silane, protonated)
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 |
A' |
A' |
|
3933 |
3930 |
2.9 |
1.001 |
|
1.008 |
1.008 |
-0.000 |
1.000 |
|
150.03 |
141.77 |
1.058 |
| 2 |
A' |
A' |
|
2302 |
2332 |
-30.7 |
0.987 |
|
1.060 |
1.059 |
0.000 |
1.000 |
|
14.26 |
5.86 |
2.434 |
| 3 |
A' |
A' |
|
2248 |
2272 |
-23.9 |
0.989 |
|
1.009 |
1.009 |
-0.000 |
1.000 |
|
0.80 |
0.81 |
0.983 |
| 4 |
A' |
A' |
|
907 |
984 |
-76.3 |
0.922 |
|
1.050 |
1.010 |
0.040 |
1.039 |
|
97.60 |
56.36 |
1.732 |
| 5 |
A' |
A' |
|
857 |
903 |
-45.8 |
0.949 |
|
1.053 |
1.047 |
0.005 |
1.005 |
|
117.93 |
59.91 |
1.969 |
| 6 |
A' |
A' |
|
853 |
868 |
-14.9 |
0.983 |
|
1.016 |
1.034 |
-0.018 |
0.983 |
|
70.99 |
48.27 |
1.471 |
| 7 |
A' |
A' |
|
606 |
694 |
-88.4 |
0.873 |
|
1.036 |
1.123 |
-0.087 |
0.923 |
|
8.37 |
172.58 |
0.048 |
| 8 |
A' |
A' |
|
514 |
644 |
-130.6 |
0.797 |
|
1.117 |
1.060 |
0.057 |
1.053 |
|
191.57 |
31.09 |
6.162 |
| 9 |
A" |
A" |
|
2306 |
2339 |
-33.7 |
0.986 |
|
1.060 |
1.060 |
0.000 |
1.000 |
|
19.63 |
9.38 |
2.094 |
| 10 |
A" |
A" |
|
906 |
900 |
5.6 |
1.006 |
|
1.052 |
1.050 |
0.003 |
1.003 |
|
99.36 |
68.41 |
1.452 |
| 11 |
A" |
A" |
|
603 |
658 |
-55.1 |
0.916 |
|
1.034 |
1.038 |
-0.004 |
0.996 |
|
3.59 |
4.27 |
0.841 |
| 12 |
A" |
A" |
|
40 |
57 |
-17.1 |
0.701 |
|
1.008 |
1.009 |
-0.000 |
1.000 |
|
0.10 |
0.04 |
2.448 |
| 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.