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 | 3180 | 3120 | 40 | A | 3080 | A1 | ||
2 | A | 3092 | 3034 | 22 | A | 3012 | A1 | ||
3 | A | 3083 | 3026 | 14 | A | 3012 | A1 | ||
4 | A | 2953 | 2897 | -3 | A | 2900 | A1 | ||
5 | A | 1716 | 1684 | 40 | A | 1644 | A1 | ||
6 | A | 1425 | 1399 | -34 | A | 1433 | A1 | ||
7 | A | 1397 | 1371 | -42 | A | 1413 | A1 | ||
8 | A | 1272 | 1248 | -47 | A | 1295 | A1 | ||
9 | A | 1228 | 1205 | -58 | A | 1263 | A2 | ||
10 | A | 1064 | 1044 | -76 | A | 1120 | A1 | ||
11 | A | 996 | 977 | -18 | A | 995 | A2 | ||
12 | A | 903 | 886 | -32 | A | 918 | A2 | ||
13 | A | 893 | 876 | 0 | A | 876 | A1 | ||
14 | A | 672 | 660 | 98 | A | 562 | A2 | ||
15 | A | 365 | 358 | -63 | A | 421 | A1 | ||
16 | A | 290 | 285 | 148 | A | 137 | A2 | ||
17 | A | 87 | 85 | -17 | A | 102 | A1 | ||
18 | A | 3179 | 3120 | 40 | B | 3080 | B1 | ||
19 | A | 3091 | 3034 | 22 | B | 3012 | B1 | ||
20 | A | 3083 | 3025 | 13 | B | 3012 | B1 | ||
21 | A | 3002 | 2946 | -36 | B | 2982 | B2 | ||
22 | A | 1702 | 1670 | 30 | B | 1640 | B1 | ||
23 | A | 1406 | 1379 | -34 | B | 1413 | B1 | ||
24 | A | 1286 | 1262 | -52 | B | 1314 | B1 | ||
25 | A | 1253 | 1230 | -50 | B | 1280 | B1 | ||
26 | A | 1152 | 1130 | 70 | B | 1060 | B1 | ||
27 | A | 996 | 978 | -17 | B | 995 | B1 | ||
28 | A | 971 | 953 | -42 | B | 995 | B2 | ||
29 | A | 894 | 878 | -42 | B | 920 | B2 | ||
30 | A | 867 | 851 | 91 | B | 760 | B2 | ||
31 | A | 602 | 590 | -131 | B | 721 | B2 | ||
32 | A | 446 | 438 | 17 | B | 421 | B1 | ||
33 | A | 104 | 102 | -229 | 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.