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 | A | 3831 | 3694 | 19 | A | 3675 | |||
2 | A | 3235 | 3119 | 17 | A | 3102 | |||
3 | A | 3165 | 3051 | 29 | A | 3022 | |||
4 | A | 3147 | 3034 | 39 | A | 2995 | |||
5 | A | 3027 | 2918 | -16 | A | 2934 | |||
6 | A | 2982 | 2875 | 9 | A | 2866 | |||
7 | A | 1718 | 1657 | 3 | A | 1654 | |||
8 | A | 1511 | 1457 | 4 | A | 1453 | |||
9 | A | 1471 | 1418 | 4 | A | 1414 | |||
10 | A | 1416 | 1365 | -18 | A | 1384 | |||
11 | A | 1314 | 1267 | -53 | A | 1320 | |||
12 | A | 1273 | 1227 | -66 | A | 1293 | |||
13 | A | 1224 | 1181 | -11 | A | 1191 | |||
14 | A | 1159 | 1117 | -14 | A | 1132 | |||
15 | A | 1049 | 1012 | -98 | A | 1110 | |||
16 | A | 1026 | 989 | -49 | A | 1038 | |||
17 | A | 965 | 931 | -64 | A | 995 | |||
18 | A | 953 | 919 | 0 | A | 919 | |||
19 | A | 918 | 885 | -0 | A | 885 | |||
20 | A | 653 | 629 | 24 | A | 606 | |||
21 | A | 445 | 429 | ||||||
22 | A | 333 | 322 | -56 | A | 377 | |||
23 | A | 251 | 242 | -35 | A | 277 | |||
24 | A | 114 | 110 | -78 | A | 188 |
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.