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 | 3276 | 2982 | -37 | A1 | 3019 | |||
2 | A1 | 3169 | 2885 | -52 | A1 | 2937 | |||
3 | A1 | 1986 | 1808 | 77 | A1 | 1731 | |||
4 | A1 | 1586 | 1444 | 9 | A1 | 1435 | |||
5 | A1 | 1517 | 1381 | 17 | A1 | 1364 | |||
6 | A1 | 1178 | 1072 | 6 | A1 | 1066 | |||
7 | A1 | 839 | 764 | -13 | A1 | 777 | |||
8 | A1 | 401 | 365 | -20 | A1 | 385 | |||
9 | A2 | 3212 | 2924 | -39 | A2 | 2963 | |||
10 | A2 | 1585 | 1443 | 17 | A2 | 1426 | |||
11 | A2 | 966 | 879 | 2 | A2 | 877 | |||
12 | A2 | 43 | 39 | -38 | A2 | 77 | |||
13 | B1 | 3222 | 2933 | -39 | B1 | 2972 | |||
14 | B1 | 1607 | 1463 | 9 | B1 | 1454 | |||
15 | B1 | 1228 | 1118 | 27 | B1 | 1091 | |||
16 | B1 | 533 | 485 | 1 | B1 | 484 | |||
17 | B1 | 149 | 136 | 11 | B1 | 125 | |||
18 | B2 | 3274 | 2980 | -39 | B2 | 3019 | |||
19 | B2 | 3161 | 2877 | -60 | B2 | 2937 | |||
20 | B2 | 1578 | 1436 | 26 | B2 | 1410 | |||
21 | B2 | 1527 | 1390 | 26 | B2 | 1364 | |||
22 | B2 | 1338 | 1218 | 2 | B2 | 1216 | |||
23 | B2 | 968 | 881 | -10 | B2 | 891 | |||
24 | B2 | 577 | 525 | -5 | B2 | 530 |
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.