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 | 2693 | 2594 | 24 | A1 | 2570 | 1 | ||
2 | A1 | 2674 | 2575 | 5 | A1 | 2570 | 2 | ||
3 | A1 | 2587 | 2492 | 17 | A1 | 2475 | 3 | ||
4 | A1 | 2233 | 2151 | 56 | A1 | 2095 | 4 | ||
5 | A1 | 1572 | 1514 | 70 | A1 | 1444 | 5 | ||
6 | A1 | 1177 | 1134 | -121 | A1 | 1255 | 6 | ||
7 | A1 | 1010 | 973 | -172 | A1 | 1145 | 7 | ||
8 | A1 | 853 | 822 | -143 | A1 | 965 | 10 | ||
9 | A1 | 804 | 774 | -134 | A1 | 908 | 8 | ||
10 | A1 | 675 | 650 | -177 | A1 | 827 | 11 | ||
11 | A1 | 568 | 547 | -238 | A1 | 785 | 9 | ||
12 | A1 | 200 | 193 | -366 | A1 | 559 | 12 | ||
13 | A2 | 2265 | 2182 | 32 | A2 | 2150 | 13 | ||
14 | A2 | 1454 | 1401 | 93 | A2 | 1308 | 14 | ||
15 | A2 | 1092 | 1052 | -65 | A2 | 1117 | 15 | ||
16 | A2 | 1035 | 997 | -26 | A2 | 1023 | 16 | ||
17 | A2 | 903 | 869 | 1 | A2 | 868 | 17 | ||
18 | A2 | 684 | 659 | -78 | A2 | 737 | 18 | ||
19 | A2 | 396 | 381 | -281 | A2 | 662 | 19 | ||
20 | B1 | 2684 | 2585 | 15 | B1 | 2570 | 20 | ||
21 | B1 | 2234 | 2151 | 1 | B1 | 2150 | 21 | ||
22 | B1 | 1520 | 1464 | 140 | B1 | 1324 | 22 | ||
23 | B1 | 1112 | 1071 | -125 | B1 | 1196 | 23 | ||
24 | B1 | 1021 | 983 | 17 | B1 | 966 | 24 | ||
25 | B1 | 919 | 886 | 40 | B1 | 846 | 25 | ||
26 | B1 | 758 | 730 | ||||||
27 | B1 | 577 | 556 | ||||||
28 | B2 | 2676 | 2577 | 7 | B2 | 2570 | 28 | ||
29 | B2 | 2584 | 2489 | 14 | B2 | 2475 | 29 | ||
30 | B2 | 2253 | 2170 | 20 | B2 | 2150 | 30 | ||
31 | B2 | 1332 | 1283 | -105 | B2 | 1388 | 31 | ||
32 | B2 | 1163 | 1120 | -20 | B2 | 1140 | 33 | ||
33 | B2 | 936 | 902 | -162 | B2 | 1064 | 32 | ||
34 | B2 | 876 | 843 | -55 | B2 | 898 | 34 | ||
35 | B2 | 485 | 467 | -5 | B2 | 472 | 35 | ||
36 | B2 | 337 | 324 | 88 | B2 | 236 | 36 |
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.