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 | 3247 | 3110 | 92 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3109 | 2978 | 42 | A1 | 2936 | |||
3 | A1 | 1486 | 1423 | -28 | A1 | 1451 | |||
4 | A1 | 1383 | 1325 | -12 | A1 | 1337 | |||
5 | A1 | 1067 | 1022 | -99 | A1 | 1121 | |||
6 | A1 | 826 | 791 | -222 | A1 | 1013 | |||
7 | A1 | 581 | 556 | -147 | A1 | 703 | |||
8 | A1 | 353 | 338 | -158 | A1 | 496 | |||
9 | A1 | 220 | 211 | -83 | A1 | 294 | |||
10 | A2 | 3245 | 3108 | 84 | A2 | 3024 | |||
11 | A2 | 1488 | 1425 | 20 | A2 | 1405 | |||
12 | A2 | 973 | 932 | -5 | A2 | 937 | |||
13 | A2 | 207 | 198 | -128 | A2 | 326 | |||
14 | A2 | 145 | 139 | A2 | CH3 torsion | ||||
15 | B1 | 3247 | 3110 | 85 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1500 | 1436 | 8 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1087 | 1041 | -228 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 919 | 880 | -106 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 276 | 264 | -132 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 168 | 161 | -101 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3246 | 3109 | 92 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3108 | 2976 | 40 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1476 | 1413 | -25 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1360 | 1303 | -19 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 977 | 936 | -22 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 666 | 638 | -133 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 314 | 301 | -164 | B2 | 465 | B1 & B2 reversed |
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.