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 | 1464 | 1355 | -138 | A1g | 1493 | 1 | ||
2 | A1g | 533 | 493 | -63 | A1g | 556 | 2 | ||
3 | A2g | 732 | 678 | -110 | A2g | 788 | 3 | ||
4 | A2u | 198 | 184 | -26 | A2u | 210 | 11 | ||
5 | B1u | 1408 | 1302 | -28 | B1u | 1330 | 12 | ||
6 | B1u | 567 | 525 | -75 | B1u | 600 | 13 | ||
7 | B2g | 593 | 549 | -170 | B2g | 719 | 4 | ||
8 | B2g | 162 | 150 | -55 | B2g | 205 | 5 | ||
9 | B2u | 1201 | 1111 | -141 | B2u | 1252 | 14 | ||
10 | B2u | 231 | 213 | -65 | B2u | 278 | 15 | ||
11 | E1g | 364 | 337 | -28 | E1g | 365 | 10 | ||
12 | E1u | 1476 | 1366 | -167 | E1u | 1533 | 18 | ||
13 | E1u | 988 | 915 | -104 | E1u | 1019 | 19 | ||
14 | E1u | 286 | 265 | -48 | E1u | 313 | 20 | ||
15 | E2g | 1555 | 1439 | -217 | E2g | 1656 | 6 | ||
16 | E2g | 1196 | 1107 | -55 | E2g | 1162 | 7 | ||
17 | E2g | 412 | 381 | -59 | E2g | 440 | 8 | ||
18 | E2g | 226 | 209 | -58 | E2g | 267 | 9 | ||
19 | E2u | 551 | 509 | -136 | E2u | 645 | 16 | ||
20 | E2u | 114 | 106 | -31 | 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.