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 | 3161 | 3029 | 19 | A1 | 3010 | |||
2 | A1 | 3135 | 3004 | 2 | A1 | 3002 | |||
3 | A1 | 1881 | 1802 | 59 | A1 | 1743 | |||
4 | A1 | 1468 | 1406 | -31 | A1 | 1437 | |||
5 | A1 | 1422 | 1363 | -47 | A1 | 1410 | |||
6 | A1 | 1096 | 1050 | 14 | A1 | 1036 | |||
7 | A1 | 1033 | 990 | -12 | A1 | 1002 | |||
8 | A1 | 768 | 736 | 13 | A1 | 723 | |||
9 | A2 | 3218 | 3084 | 33 | A2 | 3051 | |||
10 | A2 | 1161 | 1112 | -32 | A2 | 1144 | |||
11 | A2 | 947 | 908 | -29 | A2 | 937 | |||
12 | A2 | 608 | 582 | -34 | A2 | 616 | |||
13 | B1 | 3231 | 3096 | 25 | B1 | 3071 | |||
14 | B1 | 1085 | 1039 | -33 | B1 | 1072 | |||
15 | B1 | 916 | 878 | -11 | B1 | 889 | |||
16 | B1 | 750 | 719 | -29 | B1 | 748 | |||
17 | B1 | 297 | 284 | -76 | B1 | 360 | |||
18 | B2 | 3258 | 3122 | 36 | B2 | 3086 | |||
19 | B2 | 3133 | 3003 | 4 | B2 | 2999 | |||
20 | B2 | 1420 | 1360 | 7 | B2 | 1353 | |||
21 | B2 | 1148 | 1100 | -74 | B2 | 1174 | |||
22 | B2 | 1063 | 1018 | -107 | B2 | 1125 | |||
23 | B2 | 916 | 878 | 86 | B2 | 792 | |||
24 | B2 | 354 | 339 | 49 | 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.