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 | 3125 | 3080 | 62 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3018 | 2975 | 39 | A1 | 2936 | |||
3 | A1 | 1440 | 1420 | -31 | A1 | 1451 | |||
4 | A1 | 1324 | 1305 | -32 | A1 | 1337 | |||
5 | A1 | 1106 | 1090 | -31 | A1 | 1121 | |||
6 | A1 | 985 | 971 | -42 | A1 | 1013 | |||
7 | A1 | 638 | 629 | -74 | A1 | 703 | |||
8 | A1 | 456 | 449 | -47 | A1 | 496 | |||
9 | A1 | 255 | 252 | -42 | A1 | 294 | |||
10 | A2 | 3124 | 3079 | 55 | A2 | 3024 | |||
11 | A2 | 1428 | 1408 | 3 | A2 | 1405 | |||
12 | A2 | 913 | 900 | -37 | A2 | 937 | |||
13 | A2 | 264 | 260 | -66 | A2 | 326 | |||
14 | A2 | 183 | 180 | A2 | CH3 torsion | ||||
15 | B1 | 3127 | 3083 | 58 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1445 | 1424 | -4 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1299 | 1281 | 12 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 969 | 955 | -31 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 339 | 334 | -62 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 210 | 207 | -55 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3124 | 3079 | 62 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3015 | 2972 | 36 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1431 | 1410 | -28 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1305 | 1286 | -36 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 924 | 911 | -47 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 706 | 696 | -75 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 416 | 410 | -55 | 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.