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 | 3457 | 3159 | 141 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3236 | 2956 | 20 | A1 | 2936 | |||
3 | A1 | 1596 | 1458 | 7 | A1 | 1451 | |||
4 | A1 | 1311 | 1197 | -140 | A1 | 1337 | |||
5 | A1 | 939 | 858 | -263 | A1 | 1121 | |||
6 | A1 | 844 | 771 | -242 | A1 | 1013 | |||
7 | A1 | 535 | 489 | -214 | A1 | 703 | |||
8 | A1 | 286 | 261 | -235 | A1 | 496 | |||
9 | A1 | 205 | 187 | -107 | A1 | 294 | |||
10 | A2 | 3453 | 3155 | 131 | A2 | 3024 | |||
11 | A2 | 1597 | 1459 | 54 | A2 | 1405 | |||
12 | A2 | 812 | 742 | -195 | A2 | 937 | |||
13 | A2 | 195 | 178 | -148 | A2 | 326 | |||
14 | A2 | 21 | 20 | A2 | CH3 torsion | ||||
15 | B1 | 3455 | 3156 | 131 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1603 | 1464 | 36 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1072 | 980 | -289 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 832 | 760 | -226 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 266 | 243 | -153 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 85 | 78 | -184 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3456 | 3157 | 140 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3233 | 2954 | 18 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1592 | 1455 | 17 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1292 | 1180 | -142 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 812 | 742 | -216 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 516 | 471 | -300 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 266 | 243 | -222 | 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.