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 | 3166 | 3051 | 61 | A | 2990 | |||
2 | A | 3148 | 3033 | 50 | A | 2983 | |||
3 | A | 3050 | 2939 | 26 | A | 2913 | |||
4 | A | 1521 | 1466 | 40 | A | 1426 | |||
5 | A | 1507 | 1452 | 33 | A | 1419 | |||
6 | A | 1404 | 1353 | 42 | A | 1311 | |||
7 | A | 1002 | 966 | 11 | A | 955 | |||
8 | A | 998 | 962 | 13 | A | 949 | |||
9 | A | 638 | 615 | -79 | A | 694 | |||
10 | A | 399 | 384 | -125 | A | 509 | |||
11 | A | 196 | 189 | -51 | A | 240 | |||
12 | A | 131 | 127 | -7 | A | 134 | |||
13 | A | 75 | 72 | -45 | A | 117 | |||
14 | B | 3166 | 3051 | 61 | B | 2990 | |||
15 | B | 3147 | 3033 | 50 | B | 2983 | |||
16 | B | 3050 | 2939 | 24 | B | 2915 | |||
17 | B | 1524 | 1468 | 38 | B | 1430 | |||
18 | B | 1503 | 1448 | 33 | B | 1415 | |||
19 | B | 1398 | 1347 | 44 | B | 1303 | |||
20 | B | 1001 | 965 | 10 | B | 955 | |||
21 | B | 998 | 962 | 13 | B | 949 | |||
22 | B | 636 | 613 | -78 | B | 691 | |||
23 | B | 224 | 216 | -58 | B | 274 | |||
24 | B | 142 | 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.