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 | 3352 | 3196 | -479 | A | 3675 | |||
2 | A | 3167 | 3019 | -82 | A | 3102 | |||
3 | A | 3105 | 2960 | -62 | A | 3022 | |||
4 | A | 3080 | 2937 | -58 | A | 2995 | |||
5 | A | 2913 | 2777 | -157 | A | 2934 | |||
6 | A | 2871 | 2738 | -128 | A | 2866 | |||
7 | A | 1671 | 1594 | -60 | A | 1654 | |||
8 | A | 1520 | 1449 | -4 | A | 1453 | |||
9 | A | 1463 | 1395 | -19 | A | 1414 | |||
10 | A | 1412 | 1346 | -38 | A | 1384 | |||
11 | A | 1301 | 1240 | -80 | A | 1320 | |||
12 | A | 1254 | 1196 | -97 | A | 1293 | |||
13 | A | 1205 | 1149 | -42 | A | 1191 | |||
14 | A | 1127 | 1074 | -57 | A | 1132 | |||
15 | A | 1010 | 963 | -147 | A | 1110 | |||
16 | A | 991 | 945 | -93 | A | 1038 | |||
17 | A | 954 | 910 | -85 | A | 995 | |||
18 | A | 924 | 881 | -38 | A | 919 | |||
19 | A | 894 | 853 | -32 | A | 885 | |||
20 | A | 619 | 590 | -16 | A | 606 | |||
21 | A | 449 | 428 | ||||||
22 | A | 301 | 287 | -90 | A | 377 | |||
23 | A | 281 | 268 | -9 | A | 277 | |||
24 | A | 104 | 99 | -89 | 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.