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 | 2707 | 2707 | 137 | A1 | 2570 | 1 | ||
2 | A1 | 2687 | 2687 | 117 | A1 | 2570 | 2 | ||
3 | A1 | 2599 | 2599 | 124 | A1 | 2475 | 3 | ||
4 | A1 | 2247 | 2247 | 152 | A1 | 2095 | 4 | ||
5 | A1 | 1573 | 1573 | 129 | A1 | 1444 | 5 | ||
6 | A1 | 1188 | 1188 | -67 | A1 | 1255 | 6 | ||
7 | A1 | 1023 | 1023 | -122 | A1 | 1145 | 7 | ||
8 | A1 | 866 | 866 | -99 | A1 | 965 | 10 | ||
9 | A1 | 813 | 813 | -95 | A1 | 908 | 8 | ||
10 | A1 | 689 | 689 | -138 | A1 | 827 | 11 | ||
11 | A1 | 573 | 573 | -212 | A1 | 785 | 9 | ||
12 | A1 | 223 | 223 | -336 | A1 | 559 | 12 | ||
13 | A2 | 2281 | 2281 | 131 | A2 | 2150 | 13 | ||
14 | A2 | 1462 | 1462 | 154 | A2 | 1308 | 14 | ||
15 | A2 | 1102 | 1102 | -15 | A2 | 1117 | 15 | ||
16 | A2 | 1043 | 1043 | 20 | A2 | 1023 | 16 | ||
17 | A2 | 926 | 926 | 58 | A2 | 868 | 17 | ||
18 | A2 | 687 | 687 | -50 | A2 | 737 | 18 | ||
19 | A2 | 418 | 418 | -244 | A2 | 662 | 19 | ||
20 | B1 | 2697 | 2697 | 127 | B1 | 2570 | 20 | ||
21 | B1 | 2250 | 2250 | 100 | B1 | 2150 | 21 | ||
22 | B1 | 1525 | 1525 | 201 | B1 | 1324 | 22 | ||
23 | B1 | 1121 | 1121 | -75 | B1 | 1196 | 23 | ||
24 | B1 | 1033 | 1033 | 67 | B1 | 966 | 24 | ||
25 | B1 | 931 | 931 | 85 | B1 | 846 | 25 | ||
26 | B1 | 771 | 771 | ||||||
27 | B1 | 578 | 578 | ||||||
28 | B2 | 2689 | 2689 | 119 | B2 | 2570 | 28 | ||
29 | B2 | 2595 | 2595 | 120 | B2 | 2475 | 29 | ||
30 | B2 | 2268 | 2268 | 118 | B2 | 2150 | 30 | ||
31 | B2 | 1327 | 1327 | -61 | B2 | 1388 | 31 | ||
32 | B2 | 1170 | 1170 | 30 | B2 | 1140 | 33 | ||
33 | B2 | 952 | 952 | -112 | B2 | 1064 | 32 | ||
34 | B2 | 886 | 886 | -12 | B2 | 898 | 34 | ||
35 | B2 | 494 | 494 | 22 | B2 | 472 | 35 | ||
36 | B2 | 363 | 363 | 127 | 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.