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 | 3149 | 3068 | 78 | A | 2990 | |||
2 | A | 3130 | 3050 | 67 | A | 2983 | |||
3 | A | 3015 | 2938 | 25 | A | 2913 | |||
4 | A | 1488 | 1450 | 24 | A | 1426 | |||
5 | A | 1474 | 1437 | 18 | A | 1419 | |||
6 | A | 1368 | 1333 | 22 | A | 1311 | |||
7 | A | 982 | 957 | 2 | A | 955 | |||
8 | A | 980 | 955 | 6 | A | 949 | |||
9 | A | 645 | 629 | -65 | A | 694 | |||
10 | A | 432 | 421 | -88 | A | 509 | |||
11 | A | 197 | 192 | -48 | A | 240 | |||
12 | A | 133 | 129 | -5 | A | 134 | |||
13 | A | 79 | 77 | -40 | A | 117 | |||
14 | B | 3148 | 3068 | 78 | B | 2990 | |||
15 | B | 3129 | 3049 | 66 | B | 2983 | |||
16 | B | 3014 | 2937 | 22 | B | 2915 | |||
17 | B | 1491 | 1453 | 23 | B | 1430 | |||
18 | B | 1471 | 1433 | 18 | B | 1415 | |||
19 | B | 1363 | 1328 | 25 | B | 1303 | |||
20 | B | 984 | 959 | 4 | B | 955 | |||
21 | B | 976 | 951 | 2 | B | 949 | |||
22 | B | 644 | 628 | -63 | B | 691 | |||
23 | B | 221 | 215 | -59 | B | 274 | |||
24 | B | 141 | 137 | 3 | 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.