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 | 3237 | 3090 | 72 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3119 | 2977 | 41 | A1 | 2936 | |||
3 | A1 | 1506 | 1438 | -13 | A1 | 1451 | |||
4 | A1 | 1399 | 1335 | -2 | A1 | 1337 | |||
5 | A1 | 1073 | 1025 | -96 | A1 | 1121 | |||
6 | A1 | 921 | 879 | -134 | A1 | 1013 | |||
7 | A1 | 588 | 561 | -142 | A1 | 703 | |||
8 | A1 | 406 | 388 | -108 | A1 | 496 | |||
9 | A1 | 245 | 233 | -61 | A1 | 294 | |||
10 | A2 | 3238 | 3091 | 67 | A2 | 3024 | |||
11 | A2 | 1506 | 1438 | 33 | A2 | 1405 | |||
12 | A2 | 957 | 914 | -23 | A2 | 937 | |||
13 | A2 | 204 | 194 | -132 | A2 | 326 | |||
14 | A2 | 138 | 132 | A2 | CH3 torsion | ||||
15 | B1 | 3242 | 3095 | 70 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1522 | 1453 | 25 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1166 | 1113 | -156 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 981 | 936 | -50 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 283 | 271 | -125 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 174 | 166 | -96 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3235 | 3089 | 72 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3116 | 2975 | 39 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1493 | 1425 | -13 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1375 | 1312 | -10 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 970 | 926 | -32 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 658 | 628 | -143 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 324 | 309 | -156 | 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.