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 | A' | 3393 | 3368 | 23 | A' | 3345 | |||
2 | A' | 3022 | 2999 | 14 | A' | 2985 | |||
3 | A' | 2963 | 2940 | 100 | A' | 2840 | |||
4 | A' | 2949 | 2927 | 67 | A' | 2860 | |||
5 | A' | 1666 | 1654 | 32 | A' | 1622 | |||
6 | A' | 1508 | 1497 | 10 | A' | 1487 | |||
7 | A' | 1490 | 1478 | 13 | A' | 1465 | |||
8 | A' | 1410 | 1400 | 22 | A' | 1378 | |||
9 | A' | 1372 | 1362 | -35 | A' | 1397 | |||
10 | A' | 1123 | 1115 | 99 | A' | 1016 | |||
11 | A' | 1018 | 1010 | -76 | A' | 1086 | |||
12 | A' | 864 | 857 | -35 | A' | 892 | |||
13 | A' | 631 | 627 | -146 | A' | 773 | |||
14 | A' | 389 | 386 | -17 | A' | 403 | |||
15 | A" | 3506 | 3480 | 68 | A" | 3412 | |||
16 | A" | 3032 | 3009 | 85 | A" | 2924 | |||
17 | A" | 2996 | 2973 | 67 | A" | 2906 | |||
18 | A" | 1502 | 1491 | 36 | A" | 1455 | |||
19 | A" | 1362 | 1352 | 114 | A" | 1238 | |||
20 | A" | 1256 | 1246 | -47 | A" | 1293 | |||
21 | A" | 991 | 984 | -133 | A" | 1117 | |||
22 | A" | 775 | 769 | -47 | A" | 816 | |||
23 | A" | 285 | 283 | 24 | A" | 259 | |||
24 | A" | 252 | 251 | 33 | A" | 218 |
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.