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 | 1613 | 1453 | -40 | A1g | 1493 | 1 | ||
2 | A1g | 581 | 523 | -33 | A1g | 556 | 2 | ||
3 | A2g | 822 | 740 | -48 | A2g | 788 | 3 | ||
4 | A2u | 236 | 213 | 3 | A2u | 210 | 11 | ||
5 | B1u | 1412 | 1272 | -58 | B1u | 1330 | 12 | ||
6 | B1u | 630 | 567 | -33 | B1u | 600 | 13 | ||
7 | B2g | 861 | 775 | 56 | B2g | 719 | 4 | ||
8 | B2g | 198 | 179 | -26 | B2g | 205 | 5 | ||
9 | B2u | 1276 | 1149 | -103 | B2u | 1252 | 14 | ||
10 | B2u | 293 | 264 | -14 | B2u | 278 | 15 | ||
11 | E1g | 445 | 400 | 35 | E1g | 365 | 10 | ||
12 | E1u | 1669 | 1502 | -31 | E1u | 1533 | 18 | ||
13 | E1u | 1039 | 935 | -84 | E1u | 1019 | 19 | ||
14 | E1u | 329 | 296 | -17 | E1u | 313 | 20 | ||
15 | E2g | 1841 | 1658 | 2 | E2g | 1656 | 6 | ||
16 | E2g | 1218 | 1096 | -66 | E2g | 1162 | 7 | ||
17 | E2g | 479 | 431 | -9 | E2g | 440 | 8 | ||
18 | E2g | 286 | 257 | -10 | E2g | 267 | 9 | ||
19 | E2u | 742 | 668 | 23 | E2u | 645 | 16 | ||
20 | E2u | 146 | 132 | -5 | 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.