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 | 2722 | 2604 | 34 | A1 | 2570 | 1 | ||
2 | A1 | 2691 | 2574 | 4 | A1 | 2570 | 2 | ||
3 | A1 | 2602 | 2489 | 14 | A1 | 2475 | 3 | ||
4 | A1 | 2265 | 2166 | 71 | A1 | 2095 | 4 | ||
5 | A1 | 1608 | 1538 | 94 | A1 | 1444 | 5 | ||
6 | A1 | 1176 | 1125 | -130 | A1 | 1255 | 6 | ||
7 | A1 | 993 | 949 | -196 | A1 | 1145 | 7 | ||
8 | A1 | 868 | 830 | -135 | A1 | 965 | 10 | ||
9 | A1 | 813 | 778 | -130 | A1 | 908 | 8 | ||
10 | A1 | 677 | 647 | -180 | A1 | 827 | 11 | ||
11 | A1 | 599 | 573 | -212 | A1 | 785 | 9 | ||
12 | A1 | 222 | 212 | -347 | A1 | 559 | 12 | ||
13 | A2 | 2309 | 2208 | 58 | A2 | 2150 | 13 | ||
14 | A2 | 1512 | 1446 | 138 | A2 | 1308 | 14 | ||
15 | A2 | 1085 | 1038 | -79 | A2 | 1117 | 15 | ||
16 | A2 | 1029 | 985 | -38 | A2 | 1023 | 16 | ||
17 | A2 | 926 | 886 | 18 | A2 | 868 | 17 | ||
18 | A2 | 709 | 678 | -59 | A2 | 737 | 18 | ||
19 | A2 | 411 | 393 | -269 | A2 | 662 | 19 | ||
20 | B1 | 2715 | 2597 | 27 | B1 | 2570 | 20 | ||
21 | B1 | 2272 | 2173 | 23 | B1 | 2150 | 21 | ||
22 | B1 | 1559 | 1491 | 167 | B1 | 1324 | 22 | ||
23 | B1 | 1097 | 1050 | -146 | B1 | 1196 | 23 | ||
24 | B1 | 1015 | 971 | 5 | B1 | 966 | 24 | ||
25 | B1 | 915 | 875 | 29 | B1 | 846 | 25 | ||
26 | B1 | 745 | 712 | ||||||
27 | B1 | 603 | 577 | ||||||
28 | B2 | 2692 | 2575 | 5 | B2 | 2570 | 28 | ||
29 | B2 | 2599 | 2486 | 11 | B2 | 2475 | 29 | ||
30 | B2 | 2293 | 2193 | 43 | B2 | 2150 | 30 | ||
31 | B2 | 1367 | 1308 | -80 | B2 | 1388 | 31 | ||
32 | B2 | 1159 | 1109 | -31 | B2 | 1140 | 33 | ||
33 | B2 | 932 | 891 | -173 | B2 | 1064 | 32 | ||
34 | B2 | 886 | 848 | -50 | B2 | 898 | 34 | ||
35 | B2 | 560 | 536 | 64 | B2 | 472 | 35 | ||
36 | B2 | 352 | 336 | 100 | 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.