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 | 2700 | 2588 | 18 | A1 | 2570 | 1 | ||
2 | A1 | 2671 | 2559 | -11 | A1 | 2570 | 2 | ||
3 | A1 | 2579 | 2471 | -4 | A1 | 2475 | 3 | ||
4 | A1 | 2224 | 2131 | 36 | A1 | 2095 | 4 | ||
5 | A1 | 1577 | 1511 | 67 | A1 | 1444 | 5 | ||
6 | A1 | 1165 | 1117 | -138 | A1 | 1255 | 6 | ||
7 | A1 | 975 | 934 | -211 | A1 | 1145 | 7 | ||
8 | A1 | 852 | 816 | -149 | A1 | 965 | 10 | ||
9 | A1 | 808 | 774 | -134 | A1 | 908 | 8 | ||
10 | A1 | 664 | 636 | -191 | A1 | 827 | 11 | ||
11 | A1 | 586 | 561 | -224 | A1 | 785 | 9 | ||
12 | A1 | 211 | 202 | -357 | A1 | 559 | 12 | ||
13 | A2 | 2264 | 2170 | 20 | A2 | 2150 | 13 | ||
14 | A2 | 1486 | 1424 | 116 | A2 | 1308 | 14 | ||
15 | A2 | 1054 | 1010 | -107 | A2 | 1117 | 15 | ||
16 | A2 | 1015 | 972 | -51 | A2 | 1023 | 16 | ||
17 | A2 | 904 | 866 | -2 | A2 | 868 | 17 | ||
18 | A2 | 700 | 671 | -66 | A2 | 737 | 18 | ||
19 | A2 | 412 | 395 | -267 | A2 | 662 | 19 | ||
20 | B1 | 2691 | 2579 | 9 | B1 | 2570 | 20 | ||
21 | B1 | 2231 | 2138 | -12 | B1 | 2150 | 21 | ||
22 | B1 | 1535 | 1471 | 147 | B1 | 1324 | 22 | ||
23 | B1 | 1067 | 1023 | -173 | B1 | 1196 | 23 | ||
24 | B1 | 979 | 938 | -28 | B1 | 966 | 24 | ||
25 | B1 | 906 | 868 | 22 | B1 | 846 | 25 | ||
26 | B1 | 742 | 711 | ||||||
27 | B1 | 584 | 560 | ||||||
28 | B2 | 2673 | 2561 | -9 | B2 | 2570 | 28 | ||
29 | B2 | 2575 | 2468 | -7 | B2 | 2475 | 29 | ||
30 | B2 | 2248 | 2154 | 4 | B2 | 2150 | 30 | ||
31 | B2 | 1331 | 1276 | -112 | B2 | 1388 | 31 | ||
32 | B2 | 1149 | 1101 | -39 | B2 | 1140 | 33 | ||
33 | B2 | 921 | 882 | -182 | B2 | 1064 | 32 | ||
34 | B2 | 878 | 841 | -57 | B2 | 898 | 34 | ||
35 | B2 | 545 | 522 | 50 | B2 | 472 | 35 | ||
36 | B2 | 349 | 334 | 98 | 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.