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 | 3086 | 3074 | 56 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 2989 | 2977 | 41 | A1 | 2936 | |||
3 | A1 | 1425 | 1419 | -32 | A1 | 1451 | |||
4 | A1 | 1308 | 1303 | -34 | A1 | 1337 | |||
5 | A1 | 1061 | 1057 | -64 | A1 | 1121 | |||
6 | A1 | 967 | 963 | -50 | A1 | 1013 | |||
7 | A1 | 592 | 590 | -113 | A1 | 703 | |||
8 | A1 | 439 | 437 | -59 | A1 | 496 | |||
9 | A1 | 255 | 254 | -40 | A1 | 294 | |||
10 | A2 | 3086 | 3074 | 50 | A2 | 3024 | |||
11 | A2 | 1412 | 1407 | 2 | A2 | 1405 | |||
12 | A2 | 899 | 895 | -42 | A2 | 937 | |||
13 | A2 | 270 | 269 | -57 | A2 | 326 | |||
14 | A2 | 169 | 169 | A2 | CH3 torsion | ||||
15 | B1 | 3090 | 3078 | 53 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1426 | 1421 | -7 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1236 | 1231 | -38 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 953 | 949 | -37 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 333 | 332 | -64 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 197 | 196 | -66 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3084 | 3072 | 55 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 2986 | 2974 | 38 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1415 | 1410 | -28 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1289 | 1284 | -38 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 913 | 910 | -48 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 662 | 660 | -111 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 411 | 410 | -55 | 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.