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 | 3221 | 3105 | 25 | A | 3080 | A1 | ||
2 | A | 3143 | 3030 | 18 | A | 3012 | A1 | ||
3 | A | 3132 | 3019 | 7 | A | 3012 | A1 | ||
4 | A | 3019 | 2910 | 10 | A | 2900 | A1 | ||
5 | A | 1718 | 1657 | 13 | A | 1644 | A1 | ||
6 | A | 1466 | 1413 | -20 | A | 1433 | A1 | ||
7 | A | 1442 | 1390 | -23 | A | 1413 | A1 | ||
8 | A | 1318 | 1271 | -24 | A | 1295 | A1 | ||
9 | A | 1258 | 1213 | -50 | A | 1263 | A2 | ||
10 | A | 1086 | 1047 | -73 | A | 1120 | A1 | ||
11 | A | 1033 | 996 | 1 | A | 995 | A2 | ||
12 | A | 952 | 918 | -0 | A | 918 | A2 | ||
13 | A | 914 | 881 | 5 | A | 876 | A1 | ||
14 | A | 684 | 659 | 97 | A | 562 | A2 | ||
15 | A | 372 | 358 | -63 | A | 421 | A1 | ||
16 | A | 298 | 287 | 150 | A | 137 | A2 | ||
17 | A | 89 | 86 | -16 | A | 102 | A1 | ||
18 | A | 3221 | 3105 | 25 | B | 3080 | B1 | ||
19 | A | 3142 | 3029 | 17 | B | 3012 | B1 | ||
20 | A | 3132 | 3019 | 7 | B | 3012 | B1 | ||
21 | A | 3061 | 2951 | -31 | B | 2982 | B2 | ||
22 | A | 1703 | 1641 | 1 | B | 1640 | B1 | ||
23 | A | 1446 | 1394 | -19 | B | 1413 | B1 | ||
24 | A | 1326 | 1278 | -36 | B | 1314 | B1 | ||
25 | A | 1297 | 1251 | -29 | B | 1280 | B1 | ||
26 | A | 1170 | 1127 | 67 | B | 1060 | B1 | ||
27 | A | 1037 | 1000 | 5 | B | 995 | B1 | ||
28 | A | 972 | 937 | -58 | B | 995 | B2 | ||
29 | A | 951 | 916 | -4 | B | 920 | B2 | ||
30 | A | 893 | 861 | 101 | B | 760 | B2 | ||
31 | A | 617 | 595 | -126 | B | 721 | B2 | ||
32 | A | 450 | 434 | 13 | B | 421 | B1 | ||
33 | A | 104 | 100 | -231 | B | 331 | B2 |
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.