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 | 3235 | 3110 | 92 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3094 | 2974 | 38 | A1 | 2936 | |||
3 | A1 | 1462 | 1406 | -45 | A1 | 1451 | |||
4 | A1 | 1381 | 1327 | -10 | A1 | 1337 | |||
5 | A1 | 1064 | 1023 | -98 | A1 | 1121 | |||
6 | A1 | 782 | 752 | -261 | A1 | 1013 | |||
7 | A1 | 556 | 535 | -168 | A1 | 703 | |||
8 | A1 | 328 | 315 | -181 | A1 | 496 | |||
9 | A1 | 215 | 206 | -88 | A1 | 294 | |||
10 | A2 | 3236 | 3111 | 87 | A2 | 3024 | |||
11 | A2 | 1471 | 1414 | 9 | A2 | 1405 | |||
12 | A2 | 986 | 947 | 10 | A2 | 937 | |||
13 | A2 | 228 | 219 | -107 | A2 | 326 | |||
14 | A2 | 141 | 135 | A2 | CH3 torsion | ||||
15 | B1 | 3239 | 3113 | 88 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1480 | 1423 | -5 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1077 | 1035 | -234 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 877 | 843 | -143 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 268 | 258 | -138 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 174 | 167 | -95 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3233 | 3108 | 91 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3092 | 2972 | 36 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1452 | 1396 | -42 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1358 | 1305 | -17 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 978 | 940 | -18 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 642 | 617 | -154 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 318 | 306 | -159 | 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.