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 | 3208 | 3102 | 22 | A | 3080 | A1 | ||
2 | A | 3131 | 3027 | 15 | A | 3012 | A1 | ||
3 | A | 3122 | 3018 | 6 | A | 3012 | A1 | ||
4 | A | 3007 | 2907 | 7 | A | 2900 | A1 | ||
5 | A | 1712 | 1655 | 11 | A | 1644 | A1 | ||
6 | A | 1476 | 1427 | -6 | A | 1433 | A1 | ||
7 | A | 1448 | 1400 | -13 | A | 1413 | A1 | ||
8 | A | 1321 | 1277 | -18 | A | 1295 | A1 | ||
9 | A | 1263 | 1221 | -42 | A | 1263 | A2 | ||
10 | A | 1085 | 1049 | -71 | A | 1120 | A1 | ||
11 | A | 1032 | 998 | 3 | A | 995 | A2 | ||
12 | A | 949 | 917 | -1 | A | 918 | A2 | ||
13 | A | 912 | 882 | 6 | A | 876 | A1 | ||
14 | A | 680 | 658 | 96 | A | 562 | A2 | ||
15 | A | 374 | 362 | -59 | A | 421 | A1 | ||
16 | A | 302 | 292 | 155 | A | 137 | A2 | ||
17 | A | 90 | 87 | -15 | A | 102 | A1 | ||
18 | A | 3208 | 3102 | 22 | B | 3080 | B1 | ||
19 | A | 3130 | 3027 | 15 | B | 3012 | B1 | ||
20 | A | 3122 | 3018 | 6 | B | 3012 | B1 | ||
21 | A | 3044 | 2943 | -39 | B | 2982 | B2 | ||
22 | A | 1696 | 1640 | -0 | B | 1640 | B1 | ||
23 | A | 1450 | 1401 | -12 | B | 1413 | B1 | ||
24 | A | 1329 | 1285 | -29 | B | 1314 | B1 | ||
25 | A | 1306 | 1262 | -18 | B | 1280 | B1 | ||
26 | A | 1168 | 1129 | 69 | B | 1060 | B1 | ||
27 | A | 1035 | 1001 | 6 | B | 995 | B1 | ||
28 | A | 965 | 933 | -62 | B | 995 | B2 | ||
29 | A | 947 | 916 | -4 | B | 920 | B2 | ||
30 | A | 899 | 869 | 109 | B | 760 | B2 | ||
31 | A | 616 | 596 | -125 | B | 721 | B2 | ||
32 | A | 455 | 440 | 19 | B | 421 | B1 | ||
33 | A | 105 | 101 | -230 | 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.