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 | 1785 | 1738 | 245 | A1g | 1493 | 1 | ||
2 | A1g | 691 | 673 | 117 | A1g | 556 | 2 | ||
3 | A2g | 817 | 796 | 8 | A2g | 788 | 3 | ||
4 | A2u | 228 | 222 | 12 | A2u | 210 | 11 | ||
5 | B1u | 1641 | 1598 | 268 | B1u | 1330 | 12 | ||
6 | B1u | 615 | 599 | -1 | B1u | 600 | 13 | ||
7 | B2g | 798 | 777 | 58 | B2g | 719 | 4 | ||
8 | B2g | 160 | 155 | -50 | B2g | 205 | 5 | ||
9 | B2u | 1274 | 1241 | -11 | B2u | 1252 | 14 | ||
10 | B2u | 353 | 343 | 65 | B2u | 278 | 15 | ||
11 | E1g | 430 | 419 | 54 | E1g | 365 | 10 | ||
12 | E1u | 1772 | 1726 | 193 | E1u | 1533 | 18 | ||
13 | E1u | 1181 | 1151 | 132 | E1u | 1019 | 19 | ||
14 | E1u | 362 | 353 | 40 | E1u | 313 | 20 | ||
15 | E2g | 1817 | 1770 | 114 | E2g | 1656 | 6 | ||
16 | E2g | 1464 | 1426 | 264 | E2g | 1162 | 7 | ||
17 | E2g | 440 | 428 | -12 | E2g | 440 | 8 | ||
18 | E2g | 335 | 326 | 59 | E2g | 267 | 9 | ||
19 | E2u | 692 | 674 | 29 | E2u | 645 | 16 | ||
20 | E2u | 111 | 108 | -29 | 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.