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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 C2H4CO3 (Ethylene carbonate)
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 |
2967 |
-40.3 |
0.986 |
|
1.060 |
1.059 |
0.000 |
1.000 |
|
60.16 |
35.10 |
1.714 |
| 2 |
A1 |
A1 |
|
1910 |
1818 |
92.1 |
1.051 |
|
12.976 |
12.915 |
0.061 |
1.005 |
|
822.50 |
536.83 |
1.532 |
| 3 |
A1 |
A1 |
|
1535 |
1510 |
25.1 |
1.017 |
|
1.095 |
1.091 |
0.004 |
1.004 |
|
8.21 |
1.45 |
5.673 |
| 4 |
A1 |
A1 |
|
1397 |
1342 |
55.3 |
1.041 |
|
1.406 |
1.356 |
0.050 |
1.037 |
|
7.03 |
0.21 |
34.275 |
| 5 |
A1 |
A1 |
|
1232 |
1080 |
151.9 |
1.141 |
|
7.788 |
10.955 |
-3.167
0.711 |
|
317.84 |
214.63 |
1.481 |
| 6 |
A1 |
A1 |
|
922 |
952 |
-29.8 |
0.969 |
|
2.865 |
2.854 |
0.011 |
1.004 |
|
16.43 |
31.49 |
0.522 |
| 7 |
A1 |
A1 |
|
835 |
844 |
-9.1 |
0.989 |
|
10.417 |
10.047 |
0.370
1.037 |
|
32.95 |
4.14 |
7.969 |
| 8 |
A1 |
A1 |
|
711 |
683 |
27.1 |
1.040 |
|
12.169 |
11.886 |
0.282
1.024 |
|
1.70 |
1.40 |
1.215 |
| 9 |
A2 |
A2 |
|
2947 |
3013 |
-66.6 |
0.978 |
|
1.113 |
1.115 |
-0.002 |
0.999 |
|
0.00 |
0.00 |
|
| 10 |
A2 |
A2 |
|
1240 |
1202 |
38.2 |
1.032 |
|
1.042 |
1.093 |
-0.051 |
0.954 |
|
0.00 |
0.00 |
|
| 11 |
A2 |
A2 |
|
1161 |
1117 |
43.3 |
1.039 |
|
1.631 |
1.523 |
0.108
1.071 |
|
0.00 |
0.00 |
|
| 12 |
A2 |
A2 |
|
167i |
144i |
-22.6 |
1.157 |
|
2.204 |
2.197 |
0.007 |
1.003 |
|
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.