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 | 3120 | 3016 | 6 | A1 | 3010 | |||
2 | A1 | 3099 | 2997 | -5 | A1 | 3002 | |||
3 | A1 | 1835 | 1774 | 31 | A1 | 1743 | |||
4 | A1 | 1484 | 1434 | -3 | A1 | 1437 | |||
5 | A1 | 1443 | 1395 | -15 | A1 | 1410 | |||
6 | A1 | 1062 | 1027 | -9 | A1 | 1036 | |||
7 | A1 | 1034 | 1000 | -2 | A1 | 1002 | |||
8 | A1 | 741 | 716 | -7 | A1 | 723 | |||
9 | A2 | 3169 | 3064 | 13 | A2 | 3051 | |||
10 | A2 | 1166 | 1127 | -17 | A2 | 1144 | |||
11 | A2 | 959 | 927 | -10 | A2 | 937 | |||
12 | A2 | 618 | 598 | -18 | A2 | 616 | |||
13 | B1 | 3182 | 3077 | 6 | B1 | 3071 | |||
14 | B1 | 1096 | 1060 | -12 | B1 | 1072 | |||
15 | B1 | 918 | 888 | -1 | B1 | 889 | |||
16 | B1 | 756 | 731 | -17 | B1 | 748 | |||
17 | B1 | 290 | 281 | -79 | B1 | 360 | |||
18 | B2 | 3200 | 3093 | 7 | B2 | 3086 | |||
19 | B2 | 3098 | 2996 | -3 | B2 | 2999 | |||
20 | B2 | 1449 | 1401 | 48 | B2 | 1353 | |||
21 | B2 | 1140 | 1102 | -72 | B2 | 1174 | |||
22 | B2 | 1070 | 1035 | -90 | B2 | 1125 | |||
23 | B2 | 900 | 870 | 78 | B2 | 792 | |||
24 | B2 | 357 | 345 | 55 | 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.