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 | 1465 | 1452 | -41 | A1g | 1493 | 1 | ||
2 | A1g | 549 | 544 | -12 | A1g | 556 | 2 | ||
3 | A2g | 762 | 755 | -33 | A2g | 788 | 3 | ||
4 | A2u | 208 | 206 | -4 | A2u | 210 | 11 | ||
5 | B1u | 1282 | 1270 | -60 | B1u | 1330 | 12 | ||
6 | B1u | 575 | 570 | -30 | B1u | 600 | 13 | ||
7 | B2g | 596 | 591 | -128 | B2g | 719 | 4 | ||
8 | B2g | 175 | 173 | -32 | B2g | 205 | 5 | ||
9 | B2u | 1328 | 1316 | 64 | B2u | 1252 | 14 | ||
10 | B2u | 262 | 259 | -19 | B2u | 278 | 15 | ||
11 | E1g | 355 | 352 | -13 | E1g | 365 | 10 | ||
12 | E1u | 1501 | 1487 | -46 | E1u | 1533 | 18 | ||
13 | E1u | 988 | 979 | -40 | E1u | 1019 | 19 | ||
14 | E1u | 305 | 302 | -11 | E1u | 313 | 20 | ||
15 | E2g | 1625 | 1610 | -46 | E2g | 1656 | 6 | ||
16 | E2g | 1137 | 1127 | -35 | E2g | 1162 | 7 | ||
17 | E2g | 430 | 426 | -14 | E2g | 440 | 8 | ||
18 | E2g | 255 | 252 | -15 | E2g | 267 | 9 | ||
19 | E2u | 617 | 611 | -34 | E2u | 645 | 16 | ||
20 | E2u | 129 | 128 | -9 | 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.