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 | 3168 | 2990 | -124 | A1 | 3114 | |||
2 | A1 | 3068 | 2895 | -153 | A1 | 3048 | |||
3 | A1 | 3048 | 2877 | ||||||
4 | A1 | 1521 | 1435 | -53 | A1 | 1488 | |||
5 | A1 | 1266 | 1195 | -50 | A1 | 1245 | |||
6 | A1 | 1025 | 967 | -99 | A1 | 1066 | |||
7 | A1 | 423 | 400 | -27 | A1 | 427 | |||
8 | A2 | 683 | 644 | ||||||
9 | A2 | 533 | 503 | -46 | A2 | 549 | |||
10 | B1 | 954 | 900 | -68 | B1 | 968 | |||
11 | B1 | 668 | 630 | -172 | B1 | 802 | |||
12 | B1 | 512 | 483 | -35 | B1 | 518 | |||
13 | B2 | 3163 | 2985 | -120 | B2 | 3105 | |||
14 | B2 | 3046 | 2875 | -141 | B2 | 3016 | |||
15 | B2 | 1494 | 1410 | -53 | B2 | 1463 | |||
16 | B2 | 1404 | 1325 | -64 | B2 | 1389 | |||
17 | B2 | 1131 | 1067 | -115 | B2 | 1182 | |||
18 | B2 | 933 | 881 |
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.