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 | 3121 | 2978 | 19 | A1 | 2959 | |||
2 | A1 | 3083 | 2942 | 12 | A1 | 2930 | |||
3 | A1 | 1580 | 1508 | 35 | A1 | 1473 | |||
4 | A1 | 1525 | 1455 | -6 | A1 | 1461 | |||
5 | A1 | 1428 | 1363 | 21 | A1 | 1342 | |||
6 | A1 | 1069 | 1020 | -114 | A1 | 1134 | |||
7 | A1 | 954 | 910 | -108 | A1 | 1018 | |||
8 | A1 | 830 | 792 | -116 | A1 | 908 | |||
9 | A2 | 3127 | 2984 | -16 | A2 | 3000 | |||
10 | A2 | 1251 | 1194 | -89 | A2 | 1283 | |||
11 | A2 | 1193 | 1139 | -46 | A2 | 1185 | |||
12 | A2 | 854 | 815 | -171 | A2 | 986 | |||
13 | B1 | 3180 | 3035 | 28 | B1 | 3007 | |||
14 | B1 | 3125 | 2982 | 42 | B1 | 2940 | |||
15 | B1 | 1220 | 1164 | -61 | B1 | 1225 | |||
16 | B1 | 1183 | 1129 | -13 | B1 | 1142 | |||
17 | B1 | 785 | 749 | -87 | B1 | 836 | |||
18 | B1 | 49i | 46i | -136 | B1 | 90 | |||
19 | B2 | 3075 | 2934 | -32 | B2 | 2966 | |||
20 | B2 | 1550 | 1479 | -29 | B2 | 1508 | |||
21 | B2 | 1358 | 1296 | -162 | B2 | 1458 | |||
22 | B2 | 1292 | 1233 | -130 | B2 | 1363 | |||
23 | B2 | 1068 | 1019 | -209 | B2 | 1228 | |||
24 | B2 | 964 | 920 | -16 | B2 | 936 |
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.