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 | A1g | 1470 | 1462 | -31 | A1g | 1493 | 1 | ||
2 | A1g | 541 | 538 | -18 | A1g | 556 | 2 | ||
3 | A2g | 736 | 732 | -56 | A2g | 788 | 3 | ||
4 | A2u | 233 | 232 | 22 | A2u | 210 | 11 | ||
5 | B1u | 1296 | 1289 | -41 | B1u | 1330 | 12 | ||
6 | B1u | 583 | 580 | -20 | B1u | 600 | 13 | ||
7 | B2g | 795 | 790 | 71 | B2g | 719 | 4 | ||
8 | B2g | 185 | 184 | -21 | B2g | 205 | 5 | ||
9 | B2u | 1299 | 1291 | 39 | B2u | 1252 | 14 | ||
10 | B2u | 256 | 255 | -23 | B2u | 278 | 15 | ||
11 | E1g | 417 | 414 | 49 | E1g | 365 | 10 | ||
12 | E1u | 1481 | 1472 | -61 | E1u | 1533 | 18 | ||
13 | E1u | 974 | 969 | -50 | E1u | 1019 | 19 | ||
14 | E1u | 296 | 294 | -19 | E1u | 313 | 20 | ||
15 | E2g | 1584 | 1575 | -81 | E2g | 1656 | 6 | ||
16 | E2g | 1143 | 1137 | -25 | E2g | 1162 | 7 | ||
17 | E2g | 438 | 436 | -4 | E2g | 440 | 8 | ||
18 | E2g | 257 | 256 | -11 | E2g | 267 | 9 | ||
19 | E2u | 697 | 694 | 49 | E2u | 645 | 16 | ||
20 | E2u | 134 | 133 | -4 | E2u | 137 | 17 |
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.