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 | 3262 | 3124 | 44 | A | 3080 | A1 | ||
2 | A | 3183 | 3048 | 36 | A | 3012 | A1 | ||
3 | A | 3161 | 3026 | 14 | A | 3012 | A1 | ||
4 | A | 3058 | 2928 | 28 | A | 2900 | A1 | ||
5 | A | 1717 | 1644 | -0 | A | 1644 | A1 | ||
6 | A | 1484 | 1421 | -12 | A | 1433 | A1 | ||
7 | A | 1448 | 1386 | -27 | A | 1413 | A1 | ||
8 | A | 1315 | 1259 | -36 | A | 1295 | A1 | ||
9 | A | 1259 | 1206 | -57 | A | 1263 | A2 | ||
10 | A | 1099 | 1052 | -68 | A | 1120 | A1 | ||
11 | A | 1041 | 996 | 1 | A | 995 | A2 | ||
12 | A | 987 | 945 | 27 | A | 918 | A2 | ||
13 | A | 909 | 870 | -6 | A | 876 | A1 | ||
14 | A | 682 | 653 | 91 | A | 562 | A2 | ||
15 | A | 368 | 352 | -69 | A | 421 | A1 | ||
16 | A | 290 | 278 | 141 | A | 137 | A2 | ||
17 | A | 84 | 81 | -21 | A | 102 | A1 | ||
18 | A | 3262 | 3123 | 43 | B | 3080 | B1 | ||
19 | A | 3182 | 3047 | 35 | B | 3012 | B1 | ||
20 | A | 3161 | 3026 | 14 | B | 3012 | B1 | ||
21 | A | 3115 | 2983 | 1 | B | 2982 | B2 | ||
22 | A | 1708 | 1636 | -4 | B | 1640 | B1 | ||
23 | A | 1453 | 1391 | -22 | B | 1413 | B1 | ||
24 | A | 1329 | 1272 | -42 | B | 1314 | B1 | ||
25 | A | 1309 | 1254 | -26 | B | 1280 | B1 | ||
26 | A | 1184 | 1134 | 74 | B | 1060 | B1 | ||
27 | A | 1046 | 1002 | 7 | B | 995 | B1 | ||
28 | A | 988 | 946 | -49 | B | 995 | B2 | ||
29 | A | 981 | 939 | 19 | B | 920 | B2 | ||
30 | A | 892 | 854 | 94 | B | 760 | B2 | ||
31 | A | 623 | 597 | -124 | B | 721 | B2 | ||
32 | A | 448 | 429 | 8 | B | 421 | B1 | ||
33 | A | 94 | 90 | -241 | 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.