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 | 3769 | 3559 | -116 | A | 3675 | |||
2 | A | 3261 | 3079 | -23 | A | 3102 | |||
3 | A | 3196 | 3018 | -4 | A | 3022 | |||
4 | A | 3176 | 2999 | 4 | A | 2995 | |||
5 | A | 3054 | 2884 | -50 | A | 2934 | |||
6 | A | 3014 | 2846 | -20 | A | 2866 | |||
7 | A | 1753 | 1655 | 1 | A | 1654 | |||
8 | A | 1572 | 1484 | 31 | A | 1453 | |||
9 | A | 1516 | 1431 | 17 | A | 1414 | |||
10 | A | 1463 | 1381 | -2 | A | 1384 | |||
11 | A | 1339 | 1264 | -56 | A | 1320 | |||
12 | A | 1303 | 1231 | -62 | A | 1293 | |||
13 | A | 1272 | 1201 | 10 | A | 1191 | |||
14 | A | 1190 | 1124 | -8 | A | 1132 | |||
15 | A | 1106 | 1045 | -65 | A | 1110 | |||
16 | A | 1027 | 970 | -68 | A | 1038 | |||
17 | A | 999 | 943 | -52 | A | 995 | |||
18 | A | 944 | 891 | -28 | A | 919 | |||
19 | A | 941 | 889 | 4 | A | 885 | |||
20 | A | 655 | 618 | 13 | A | 606 | |||
21 | A | 455 | 429 | ||||||
22 | A | 337 | 318 | -59 | A | 377 | |||
23 | A | 277 | 261 | -16 | A | 277 | |||
24 | A | 111 | 105 | -83 | 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.