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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 C3H6O (Oxetane)
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 |
|
2927 |
2973 |
-46.4 |
0.984 |
|
1.063 |
1.061 |
0.002 |
1.002 |
|
26.03 |
18.74 |
1.390 |
| 2 |
A1 |
A1 |
|
2903 |
2927 |
-24.4 |
0.992 |
|
1.058 |
1.058 |
0.000 |
1.000 |
|
12.65 |
1.54 |
8.205 |
| 3 |
A1 |
A1 |
|
1531 |
1519 |
12.0 |
1.008 |
|
1.132 |
1.123 |
0.009 |
1.008 |
|
0.00 |
0.02 |
0.116 |
| 4 |
A1 |
A1 |
|
1474 |
1465 |
9.2 |
1.006 |
|
1.113 |
1.102 |
0.011 |
1.010 |
|
1.88 |
2.44 |
0.769 |
| 5 |
A1 |
A1 |
|
1379 |
1337 |
42.2 |
1.032 |
|
1.457 |
1.429 |
0.028 |
1.020 |
|
13.18 |
3.06 |
4.303 |
| 6 |
A1 |
A1 |
|
1028 |
1018 |
10.3 |
1.010 |
|
4.953 |
4.043 |
0.910
1.225 |
|
20.58 |
3.21 |
6.406 |
| 7 |
A1 |
A1 |
|
925 |
900 |
24.6 |
1.027 |
|
2.675 |
3.283 |
-0.608
0.815 |
|
31.53 |
28.94 |
1.090 |
| 8 |
A1 |
A1 |
|
808 |
763 |
45.6 |
1.060 |
|
5.830 |
6.100 |
-0.270
0.956 |
|
5.26 |
4.30 |
1.224 |
| 9 |
A2 |
A2 |
|
2937 |
2975 |
-38.8 |
0.987 |
|
1.112 |
1.112 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 10 |
A2 |
A2 |
|
1212 |
1200 |
12.3 |
1.010 |
|
1.127 |
1.141 |
-0.015 |
0.987 |
|
0.00 |
0.00 |
|
| 11 |
A2 |
A2 |
|
1145 |
1122 |
23.7 |
1.021 |
|
1.097 |
1.082 |
0.015 |
1.014 |
|
0.00 |
0.00 |
|
| 12 |
A2 |
A2 |
|
815 |
819 |
-4.3 |
0.995 |
|
1.084 |
1.086 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
|
| 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.