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 | 3858 | 3669 | -6 | A | 3675 | |||
2 | A | 3280 | 3120 | 18 | A | 3102 | |||
3 | A | 3208 | 3051 | 29 | A | 3022 | |||
4 | A | 3187 | 3031 | 36 | A | 2995 | |||
5 | A | 3077 | 2926 | -8 | A | 2934 | |||
6 | A | 3030 | 2882 | 16 | A | 2866 | |||
7 | A | 1724 | 1639 | -15 | A | 1654 | |||
8 | A | 1538 | 1463 | 10 | A | 1453 | |||
9 | A | 1490 | 1417 | 3 | A | 1414 | |||
10 | A | 1433 | 1362 | -21 | A | 1384 | |||
11 | A | 1327 | 1262 | -58 | A | 1320 | |||
12 | A | 1287 | 1224 | -69 | A | 1293 | |||
13 | A | 1235 | 1175 | -16 | A | 1191 | |||
14 | A | 1174 | 1117 | -15 | A | 1132 | |||
15 | A | 1059 | 1008 | -102 | A | 1110 | |||
16 | A | 1030 | 979 | -58 | A | 1038 | |||
17 | A | 976 | 928 | -67 | A | 995 | |||
18 | A | 953 | 907 | -13 | A | 919 | |||
19 | A | 931 | 885 | -0 | A | 885 | |||
20 | A | 659 | 626 | 21 | A | 606 | |||
21 | A | 447 | 425 | ||||||
22 | A | 338 | 321 | -56 | A | 377 | |||
23 | A | 254 | 241 | -36 | A | 277 | |||
24 | A | 114 | 108 | -80 | 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.