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 | 3861 | 3704 | 29 | A | 3675 | |||
2 | A | 3260 | 3128 | 26 | A | 3102 | |||
3 | A | 3188 | 3059 | 37 | A | 3022 | |||
4 | A | 3164 | 3035 | 40 | A | 2995 | |||
5 | A | 3042 | 2918 | -16 | A | 2934 | |||
6 | A | 3000 | 2878 | 12 | A | 2866 | |||
7 | A | 1732 | 1662 | 8 | A | 1654 | |||
8 | A | 1517 | 1455 | 2 | A | 1453 | |||
9 | A | 1491 | 1431 | 17 | A | 1414 | |||
10 | A | 1433 | 1375 | -8 | A | 1384 | |||
11 | A | 1306 | 1253 | -67 | A | 1320 | |||
12 | A | 1288 | 1236 | -57 | A | 1293 | |||
13 | A | 1255 | 1204 | 13 | A | 1191 | |||
14 | A | 1170 | 1122 | -9 | A | 1132 | |||
15 | A | 1110 | 1065 | -45 | A | 1110 | |||
16 | A | 1017 | 976 | -62 | A | 1038 | |||
17 | A | 975 | 935 | -60 | A | 995 | |||
18 | A | 939 | 901 | -18 | A | 919 | |||
19 | A | 926 | 888 | 3 | A | 885 | |||
20 | A | 648 | 622 | 16 | A | 606 | |||
21 | A | 446 | 428 | ||||||
22 | A | 330 | 317 | -61 | A | 377 | |||
23 | A | 264 | 254 | -24 | A | 277 | |||
24 | A | 111 | 107 | -81 | 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.