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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 CH2F (fluoromethyl radical)
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' |
|
775 |
3036 |
-2261.5 |
0.255 |
|
1.288 |
1.041 |
0.247
1.237 |
|
14.37 |
13.50 |
1.065 |
| 2 |
A' |
A' |
|
1141 |
1457 |
-315.8 |
0.783 |
|
6.208 |
1.149 |
5.059
5.405 |
|
132.03 |
9.87 |
13.383 |
| 3 |
A" |
A' |
|
1151 |
1137 |
13.8 |
1.012 |
|
1.218 |
6.086 |
-4.868
0.200 |
|
12.33 |
102.51 |
0.120 |
| 4 |
A' |
A' |
|
1452 |
727 |
725.6 |
1.998 |
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1.146 |
1.289 |
-0.144
0.889 |
|
15.33 |
25.77 |
0.595 |
| 5 |
A' |
A" |
|
2981 |
3181 |
-200.4 |
0.937 |
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1.042 |
1.129 |
-0.087 |
0.923 |
|
17.15 |
19.81 |
0.866 |
| 6 |
A" |
A" |
|
3107 |
1144 |
1963.5 |
2.717 |
|
1.127 |
1.219 |
-0.091 |
0.925 |
|
32.40 |
7.23 |
4.482 |
| 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.