Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3169 | 3011 | 1 | A1 | 3010 | |||
2 | A1 | 3158 | 3001 | -1 | A1 | 3002 | |||
3 | A1 | 1846 | 1754 | 11 | A1 | 1743 | |||
4 | A1 | 1511 | 1436 | -1 | A1 | 1437 | |||
5 | A1 | 1465 | 1392 | -18 | A1 | 1410 | |||
6 | A1 | 1078 | 1024 | -12 | A1 | 1036 | |||
7 | A1 | 1055 | 1003 | 1 | A1 | 1002 | |||
8 | A1 | 755 | 718 | -5 | A1 | 723 | |||
9 | A2 | 3244 | 3082 | 31 | A2 | 3051 | |||
10 | A2 | 1191 | 1132 | -12 | A2 | 1144 | |||
11 | A2 | 975 | 927 | -10 | A2 | 937 | |||
12 | A2 | 629 | 597 | -19 | A2 | 616 | |||
13 | B1 | 3256 | 3094 | 23 | B1 | 3071 | |||
14 | B1 | 1116 | 1060 | -12 | B1 | 1072 | |||
15 | B1 | 873 | 829 | -60 | B1 | 889 | |||
16 | B1 | 771 | 733 | -15 | B1 | 748 | |||
17 | B1 | 272 | 258 | -102 | B1 | 360 | |||
18 | B2 | 3265 | 3103 | 17 | B2 | 3086 | |||
19 | B2 | 3155 | 2998 | -1 | B2 | 2999 | |||
20 | B2 | 1478 | 1405 | 52 | B2 | 1353 | |||
21 | B2 | 1156 | 1098 | -76 | B2 | 1174 | |||
22 | B2 | 1079 | 1026 | -99 | B2 | 1125 | |||
23 | B2 | 922 | 876 | 84 | B2 | 792 | |||
24 | B2 | 352 | 334 | 44 | B2 | 290 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.