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 | 3059 | 3032 | 22 | A1 | 3010 | |||
2 | A1 | 3038 | 3011 | 9 | A1 | 3002 | |||
3 | A1 | 1794 | 1778 | 35 | A1 | 1743 | |||
4 | A1 | 1429 | 1416 | -21 | A1 | 1437 | |||
5 | A1 | 1391 | 1378 | -32 | A1 | 1410 | |||
6 | A1 | 1050 | 1041 | 5 | A1 | 1036 | |||
7 | A1 | 989 | 980 | -22 | A1 | 1002 | |||
8 | A1 | 736 | 730 | 7 | A1 | 723 | |||
9 | A2 | 3109 | 3081 | 30 | A2 | 3051 | |||
10 | A2 | 1126 | 1116 | -28 | A2 | 1144 | |||
11 | A2 | 924 | 916 | -21 | A2 | 937 | |||
12 | A2 | 593 | 588 | -28 | A2 | 616 | |||
13 | B1 | 3122 | 3094 | 23 | B1 | 3071 | |||
14 | B1 | 1055 | 1045 | -27 | B1 | 1072 | |||
15 | B1 | 868 | 860 | -29 | B1 | 889 | |||
16 | B1 | 730 | 723 | -25 | B1 | 748 | |||
17 | B1 | 274 | 271 | -89 | B1 | 360 | |||
18 | B2 | 3141 | 3113 | 27 | B2 | 3086 | |||
19 | B2 | 3038 | 3010 | 11 | B2 | 2999 | |||
20 | B2 | 1394 | 1382 | 29 | B2 | 1353 | |||
21 | B2 | 1104 | 1094 | -80 | B2 | 1174 | |||
22 | B2 | 1021 | 1012 | -113 | B2 | 1125 | |||
23 | B2 | 881 | 873 | 81 | B2 | 792 | |||
24 | B2 | 345 | 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.