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 | 3110 | 3014 | ||||||
2 | A1 | 3019 | 2926 | 35 | A1 | 2891 | |||
3 | A1 | 1484 | 1439 | 18 | A1 | 1421 | |||
4 | A1 | 1332 | 1291 | -13 | A1 | 1304 | |||
5 | A1 | 970 | 940 | -6 | A1 | 946 | |||
6 | A1 | 662 | 642 | -8 | A1 | 650 | |||
7 | A1 | 287 | 278 | -21 | A1 | 299 | |||
8 | A1 | 169 | 164 | A2 | |||||
9 | A2 | 3125 | 3028 | 1607 | A2 | 1421 | |||
10 | A2 | 1461 | 1416 | A2 | |||||
11 | A2 | 784 | 760 | A2 | |||||
12 | E | 3125 | 3029 | 63 | E | 2966 | |||
13 | E | 3111 | 3015 | 63 | E | 2952 | |||
14 | E | 3022 | 2929 | 38 | E | 2891 | |||
15 | E | 1477 | 1431 | 10 | E | 1421 | |||
16 | E | 1465 | 1420 | -1 | E | 1421 | |||
17 | E | 1309 | 1268 | -24 | E | 1292 | |||
18 | E | 955 | 926 | -20 | E | 946 | |||
19 | E | 838 | 812 | -119 | E | 931 | |||
20 | E | 719 | 696 | -8 | E | 704 | |||
21 | E | 249 | 242 | E | |||||
22 | E | 203 | 197 | -62 | E | 259 |
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.