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 | 3259 | 3116 | 98 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3121 | 2984 | 48 | A1 | 2936 | |||
3 | A1 | 1489 | 1423 | -28 | A1 | 1451 | |||
4 | A1 | 1394 | 1332 | -5 | A1 | 1337 | |||
5 | A1 | 1078 | 1031 | -90 | A1 | 1121 | |||
6 | A1 | 837 | 800 | -213 | A1 | 1013 | |||
7 | A1 | 602 | 575 | -128 | A1 | 703 | |||
8 | A1 | 357 | 342 | -154 | A1 | 496 | |||
9 | A1 | 224 | 214 | -80 | A1 | 294 | |||
10 | A2 | 3258 | 3114 | 90 | A2 | 3024 | |||
11 | A2 | 1490 | 1425 | 20 | A2 | 1405 | |||
12 | A2 | 983 | 940 | 3 | A2 | 937 | |||
13 | A2 | 210 | 201 | -125 | A2 | 326 | |||
14 | A2 | 147 | 141 | A2 | CH3 torsion | ||||
15 | B1 | 3260 | 3117 | 92 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1502 | 1436 | 8 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1098 | 1050 | -219 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 932 | 891 | -95 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 279 | 266 | -130 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 171 | 164 | -98 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3258 | 3115 | 98 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3120 | 2982 | 46 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1478 | 1412 | -26 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1370 | 1310 | -12 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 987 | 943 | -15 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 690 | 659 | -112 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 319 | 304 | -161 | 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.