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 | 3171 | 3035 | 45 | A | 2990 | |||
2 | A | 3154 | 3019 | 36 | A | 2983 | |||
3 | A | 3066 | 2934 | 21 | A | 2913 | |||
4 | A | 1474 | 1411 | -15 | A | 1426 | |||
5 | A | 1462 | 1399 | -20 | A | 1419 | |||
6 | A | 1342 | 1284 | -27 | A | 1311 | |||
7 | A | 972 | 930 | -25 | A | 955 | |||
8 | A | 965 | 923 | -26 | A | 949 | |||
9 | A | 713 | 682 | -12 | A | 694 | |||
10 | A | 527 | 504 | -5 | A | 509 | |||
11 | A | 230 | 220 | -20 | A | 240 | |||
12 | A | 143 | 136 | 2 | A | 134 | |||
13 | A | 96 | 92 | -25 | A | 117 | |||
14 | B | 3171 | 3035 | 45 | B | 2990 | |||
15 | B | 3155 | 3019 | 36 | B | 2983 | |||
16 | B | 3065 | 2933 | 18 | B | 2915 | |||
17 | B | 1478 | 1414 | -16 | B | 1430 | |||
18 | B | 1456 | 1394 | -22 | B | 1415 | |||
19 | B | 1335 | 1277 | -26 | B | 1303 | |||
20 | B | 971 | 930 | -25 | B | 955 | |||
21 | B | 961 | 920 | -29 | B | 949 | |||
22 | B | 711 | 681 | -10 | B | 691 | |||
23 | B | 259 | 248 | -26 | B | 274 | |||
24 | B | 155 | 149 | 15 | B | 134 |
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.