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 | 1446 | 1448 | -45 | A1g | 1493 | 1 | ||
2 | A1g | 542 | 542 | -14 | A1g | 556 | 2 | ||
3 | A2g | 753 | 754 | -34 | A2g | 788 | 3 | ||
4 | A2u | 212 | 213 | 3 | A2u | 210 | 11 | ||
5 | B1u | 1276 | 1278 | -52 | B1u | 1330 | 12 | ||
6 | B1u | 567 | 568 | -32 | B1u | 600 | 13 | ||
7 | B2g | 648 | 649 | -70 | B2g | 719 | 4 | ||
8 | B2g | 177 | 177 | -28 | B2g | 205 | 5 | ||
9 | B2u | 1312 | 1314 | 62 | B2u | 1252 | 14 | ||
10 | B2u | 260 | 260 | -18 | B2u | 278 | 15 | ||
11 | E1g | 363 | 364 | -1 | E1g | 365 | 10 | ||
12 | E1u | 1487 | 1489 | -44 | E1u | 1533 | 18 | ||
13 | E1u | 970 | 972 | -47 | E1u | 1019 | 19 | ||
14 | E1u | 300 | 301 | -12 | E1u | 313 | 20 | ||
15 | E2g | 1610 | 1613 | -43 | E2g | 1656 | 6 | ||
16 | E2g | 1121 | 1123 | -39 | E2g | 1162 | 7 | ||
17 | E2g | 426 | 427 | -13 | E2g | 440 | 8 | ||
18 | E2g | 254 | 254 | -13 | E2g | 267 | 9 | ||
19 | E2u | 624 | 625 | -20 | E2u | 645 | 16 | ||
20 | E2u | 129 | 130 | -7 | 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.