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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 HCNH (HCNH)
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' |
|
3219 |
3248 |
-28.5 |
0.991 |
|
1.075 |
1.100 |
-0.026 |
0.977 |
|
2.51 |
18.07 |
0.139 |
| 2 |
A' |
A' |
|
2919 |
2885 |
34.2 |
1.012 |
|
1.088 |
1.261 |
-0.173
0.863 |
|
33.03 |
323.74 |
0.102 |
| 3 |
A' |
A' |
|
1497 |
2339 |
-841.4 |
0.640 |
|
6.433 |
3.742 |
2.691
1.719 |
|
0.67 |
390.15 |
0.002 |
| 4 |
A' |
A' |
|
1137 |
985 |
151.9 |
1.154 |
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1.474 |
1.256 |
0.219
1.174 |
|
116.70 |
89.89 |
1.298 |
| 5 |
A' |
A' |
|
910 |
699 |
210.3 |
1.301 |
|
1.045 |
1.172 |
-0.126
0.892 |
|
45.48 |
332.42 |
0.137 |
| 6 |
A" |
A" |
|
955 |
896 |
59.9 |
1.067 |
|
1.285 |
1.335 |
-0.050 |
0.962 |
|
8.56 |
12.02 |
0.713 |
| 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.