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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 HNO+ (Nitrosyl hydride 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 |
A' |
A' |
|
2833 |
5001 |
-2167.9 |
0.566 |
|
1.075 |
12.433 |
-11.358
0.086 |
|
275.34 |
15141.39 |
0.018 |
| 2 |
A' |
A' |
|
1830 |
2796 |
-966.0 |
0.654 |
|
10.041 |
1.063 |
8.978
9.446 |
|
34.70 |
396.09 |
0.088 |
| 3 |
A' |
A' |
|
952 |
644 |
307.7 |
1.477 |
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1.254 |
1.266 |
-0.012 |
0.990 |
|
343.31 |
736.16 |
0.466 |
| 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.