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 | 3716 | 3675 | 0 | A | 3675 | |||
2 | A | 3176 | 3141 | 40 | A | 3102 | |||
3 | A | 3085 | 3051 | 29 | A | 3022 | |||
4 | A | 3069 | 3035 | 40 | A | 2995 | |||
5 | A | 2891 | 2859 | -75 | A | 2934 | |||
6 | A | 2857 | 2825 | -41 | A | 2866 | |||
7 | A | 1707 | 1688 | 35 | A | 1654 | |||
8 | A | 1406 | 1390 | -63 | A | 1453 | |||
9 | A | 1398 | 1383 | -31 | A | 1414 | |||
10 | A | 1335 | 1320 | -64 | A | 1384 | |||
11 | A | 1233 | 1219 | -101 | A | 1320 | |||
12 | A | 1215 | 1202 | -91 | A | 1293 | |||
13 | A | 1168 | 1155 | -36 | A | 1191 | |||
14 | A | 1117 | 1105 | -27 | A | 1132 | |||
15 | A | 1111 | 1099 | -11 | A | 1110 | |||
16 | A | 981 | 970 | -68 | A | 1038 | |||
17 | A | 929 | 919 | -76 | A | 995 | |||
18 | A | 896 | 886 | -33 | A | 919 | |||
19 | A | 889 | 880 | -5 | A | 885 | |||
20 | A | 631 | 624 | 18 | A | 606 | |||
21 | A | 442 | 437 | ||||||
22 | A | 303 | 300 | -78 | A | 377 | |||
23 | A | 250 | 247 | -30 | A | 277 | |||
24 | A | 118 | 116 | -72 | 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.