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 | A1 | 3179 | 3012 | 15 | A1 | 2997 | |||
2 | A1 | 3074 | 2913 | -12 | A1 | 2925 | |||
3 | A1 | 1512 | 1432 | -15 | A1 | 1447 | |||
4 | A1 | 1421 | 1347 | 10 | A1 | 1337 | |||
5 | A1 | 1076 | 1019 | -11 | A1 | 1030 | |||
6 | A1 | 717 | 679 | -16 | A1 | 695 | |||
7 | A1 | 269 | 255 | -25 | A1 | 280 | |||
8 | A2 | 3162 | 2996 | 26 | A2 | 2970 | |||
9 | A2 | 1472 | 1395 | -32 | A2 | 1427 | |||
10 | A2 | 968 | 917 | -29 | A2 | 946 | |||
11 | A2 | 130 | 124 | -51 | A2 | 175 | |||
12 | B1 | 3156 | 2990 | 20 | B1 | 2970 | B1 B2 switched | ||
13 | B1 | 1483 | 1405 | -34 | B1 | 1439 | |||
14 | B1 | 1016 | 962 | -11 | B1 | 973 | |||
15 | B1 | 182 | 172 | -11 | B1 | 183 | |||
16 | B2 | 3179 | 3013 | 14 | B2 | 2999 | B1 B2 switched | ||
17 | B2 | 3076 | 2915 | -4 | B2 | 2919 | |||
18 | B2 | 1499 | 1421 | -21 | B2 | 1442 | |||
19 | B2 | 1394 | 1321 | 6 | B2 | 1315 | |||
20 | B2 | 938 | 888 | -15 | B2 | 903 | |||
21 | B2 | 768 | 728 | -14 | B2 | 742 |
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.