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 | 3155 | 3015 | 5 | A1 | 3010 | |||
2 | A1 | 3148 | 3008 | 6 | A1 | 3002 | |||
3 | A1 | 1855 | 1773 | 30 | A1 | 1743 | |||
4 | A1 | 1510 | 1443 | 6 | A1 | 1437 | |||
5 | A1 | 1466 | 1401 | -9 | A1 | 1410 | |||
6 | A1 | 1075 | 1027 | -9 | A1 | 1036 | |||
7 | A1 | 1060 | 1013 | 11 | A1 | 1002 | |||
8 | A1 | 752 | 718 | -5 | A1 | 723 | |||
9 | A2 | 3224 | 3080 | 29 | A2 | 3051 | |||
10 | A2 | 1188 | 1135 | -9 | A2 | 1144 | |||
11 | A2 | 968 | 925 | -12 | A2 | 937 | |||
12 | A2 | 630 | 602 | -14 | A2 | 616 | |||
13 | B1 | 3236 | 3092 | 21 | B1 | 3071 | |||
14 | B1 | 1113 | 1064 | -8 | B1 | 1072 | |||
15 | B1 | 935 | 893 | 4 | B1 | 889 | |||
16 | B1 | 764 | 730 | -18 | B1 | 748 | |||
17 | B1 | 293 | 280 | -80 | B1 | 360 | |||
18 | B2 | 3239 | 3095 | 9 | B2 | 3086 | |||
19 | B2 | 3144 | 3004 | 5 | B2 | 2999 | |||
20 | B2 | 1471 | 1406 | 53 | B2 | 1353 | |||
21 | B2 | 1163 | 1111 | -63 | B2 | 1174 | |||
22 | B2 | 1094 | 1046 | -79 | B2 | 1125 | |||
23 | B2 | 920 | 879 | 87 | B2 | 792 | |||
24 | B2 | 356 | 340 | 50 | 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.