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 | 3544 | 3130 | 112 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3327 | 2937 | 1 | A1 | 2936 | |||
3 | A1 | 1632 | 1441 | -10 | A1 | 1451 | |||
4 | A1 | 1402 | 1238 | -99 | A1 | 1337 | |||
5 | A1 | 989 | 874 | -247 | A1 | 1121 | |||
6 | A1 | 845 | 746 | -267 | A1 | 1013 | |||
7 | A1 | 598 | 528 | -175 | A1 | 703 | |||
8 | A1 | 300 | 265 | -231 | A1 | 496 | |||
9 | A1 | 228 | 202 | -92 | A1 | 294 | |||
10 | A2 | 3541 | 3127 | 103 | A2 | 3024 | |||
11 | A2 | 1634 | 1443 | 38 | A2 | 1405 | |||
12 | A2 | 887 | 783 | -154 | A2 | 937 | |||
13 | A2 | 206 | 182 | -144 | A2 | 326 | |||
14 | A2 | 45 | 40 | A2 | CH3 torsion | ||||
15 | B1 | 3542 | 3128 | 103 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1642 | 1450 | 22 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1069 | 944 | -325 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 882 | 779 | -207 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 285 | 251 | -145 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 118 | 104 | -158 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3543 | 3128 | 111 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3324 | 2935 | -1 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1628 | 1437 | -1 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1382 | 1220 | -102 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 887 | 783 | -175 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 582 | 514 | -257 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 287 | 254 | -211 | 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.