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 | 3094 | 2996 | 45 | A1 | 2951 | |||
2 | A1 | 3068 | 2971 | 109 | A1 | 2862 | |||
3 | A1 | 1524 | 1476 | 8 | A1 | 1468 | |||
4 | A1 | 1130 | 1095 | -58 | A1 | 1153 | |||
5 | A1 | 1008 | 976 | -28 | A1 | 1004 | |||
6 | A1 | 157 | 152 | -47 | A1 | 199 | |||
7 | A2 | 1270 | 1230 | -30 | A2 | 1260 | |||
8 | A2 | 960 | 929 | -12 | A2 | 941 | |||
9 | B1 | 1253 | 1213 | -18 | B1 | 1231 | |||
10 | B1 | 1173 | 1136 | -6 | B1 | 1142 | |||
11 | B1 | 963 | 932 | 4 | B1 | 928 | |||
12 | B2 | 3146 | 3046 | 73 | B2 | 2973 | |||
13 | B2 | 3049 | 2953 | 19 | B2 | 2934 | |||
14 | B2 | 1493 | 1446 | 7 | B2 | 1440 | |||
15 | B2 | 865 | 838 | -45 | B2 | 883 | |||
16 | B2 | 647 | 627 | 2 | B2 | 625 | |||
17 | E | 3116 | 3018 | 59 | E | 2959 | |||
18 | E | 3055 | 2958 | 96 | E | 2862 | |||
19 | E | 1490 | 1443 | 2 | E | 1441 | |||
20 | E | 1288 | 1248 | -4 | E | 1252 | |||
21 | E | 1238 | 1199 | -18 | E | 1217 | |||
22 | E | 914 | 885 | -8 | E | 893 | |||
23 | E | 748 | 725 | -21 | E | 746 |
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.