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 | 3172 | 3077 | 59 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3058 | 2967 | 31 | A1 | 2936 | |||
3 | A1 | 1426 | 1384 | -67 | A1 | 1451 | |||
4 | A1 | 1314 | 1274 | -63 | A1 | 1337 | |||
5 | A1 | 1097 | 1064 | -57 | A1 | 1121 | |||
6 | A1 | 985 | 955 | -58 | A1 | 1013 | |||
7 | A1 | 639 | 620 | -83 | A1 | 703 | |||
8 | A1 | 449 | 436 | -60 | A1 | 496 | |||
9 | A1 | 257 | 249 | -45 | A1 | 294 | |||
10 | A2 | 3175 | 3080 | 56 | A2 | 3024 | |||
11 | A2 | 1417 | 1375 | -30 | A2 | 1405 | |||
12 | A2 | 904 | 877 | -60 | A2 | 937 | |||
13 | A2 | 272 | 264 | -62 | A2 | 326 | |||
14 | A2 | 169 | 164 | A2 | CH3 torsion | ||||
15 | B1 | 3179 | 3083 | 58 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1433 | 1390 | -38 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1279 | 1241 | -28 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 963 | 934 | -52 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 334 | 324 | -72 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 201 | 195 | -67 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3171 | 3076 | 59 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3055 | 2964 | 28 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1416 | 1374 | -64 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1295 | 1256 | -66 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 923 | 895 | -63 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 703 | 682 | -89 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 422 | 409 | -56 | 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.