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 | 3269 | 3146 | 32 | A1 | 3114 | |||
2 | A1 | 3171 | 3052 | 4 | A1 | 3048 | |||
3 | A1 | 3165 | 3046 | ||||||
4 | A1 | 1541 | 1483 | -5 | A1 | 1488 | |||
5 | A1 | 1281 | 1233 | -12 | A1 | 1245 | |||
6 | A1 | 1039 | 1000 | -66 | A1 | 1066 | |||
7 | A1 | 430 | 414 | -13 | A1 | 427 | |||
8 | A2 | 630 | 607 | ||||||
9 | A2 | 521 | 501 | -48 | A2 | 549 | |||
10 | B1 | 937 | 902 | -66 | B1 | 968 | |||
11 | B1 | 602 | 580 | -222 | B1 | 802 | |||
12 | B1 | 476 | 458 | -60 | B1 | 518 | |||
13 | B2 | 3265 | 3143 | 38 | B2 | 3105 | |||
14 | B2 | 3164 | 3046 | 30 | B2 | 3016 | |||
15 | B2 | 1522 | 1465 | 2 | B2 | 1463 | |||
16 | B2 | 1431 | 1378 | -11 | B2 | 1389 | |||
17 | B2 | 1187 | 1143 | -39 | B2 | 1182 | |||
18 | B2 | 945 | 909 |
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.