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 | 3071 | 3027 | 17 | A1 | 3010 | |||
2 | A1 | 3051 | 3007 | 5 | A1 | 3002 | |||
3 | A1 | 1792 | 1766 | 23 | A1 | 1743 | |||
4 | A1 | 1455 | 1434 | -3 | A1 | 1437 | |||
5 | A1 | 1419 | 1399 | -11 | A1 | 1410 | |||
6 | A1 | 1043 | 1028 | -8 | A1 | 1036 | |||
7 | A1 | 1005 | 991 | -11 | A1 | 1002 | |||
8 | A1 | 737 | 726 | 3 | A1 | 723 | |||
9 | A2 | 3122 | 3077 | 26 | A2 | 3051 | |||
10 | A2 | 1144 | 1128 | -16 | A2 | 1144 | |||
11 | A2 | 939 | 925 | -12 | A2 | 937 | |||
12 | A2 | 602 | 593 | -23 | A2 | 616 | |||
13 | B1 | 3135 | 3090 | 19 | B1 | 3071 | |||
14 | B1 | 1073 | 1058 | -14 | B1 | 1072 | |||
15 | B1 | 881 | 868 | -21 | B1 | 889 | |||
16 | B1 | 744 | 734 | -14 | B1 | 748 | |||
17 | B1 | 272 | 268 | -92 | B1 | 360 | |||
18 | B2 | 3151 | 3106 | 20 | B2 | 3086 | |||
19 | B2 | 3052 | 3008 | 9 | B2 | 2999 | |||
20 | B2 | 1423 | 1402 | 49 | B2 | 1353 | |||
21 | B2 | 1121 | 1105 | -69 | B2 | 1174 | |||
22 | B2 | 1041 | 1026 | -99 | B2 | 1125 | |||
23 | B2 | 891 | 878 | 86 | B2 | 792 | |||
24 | B2 | 347 | 342 | 52 | 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.