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 | 1407 | -86 | A1g | 1493 | 1 | ||
2 | A1g | 537 | 516 | -40 | A1g | 556 | 2 | ||
3 | A2g | 754 | 725 | -63 | A2g | 788 | 3 | ||
4 | A2u | 208 | 200 | -10 | A2u | 210 | 11 | ||
5 | B1u | 1277 | 1228 | -102 | B1u | 1330 | 12 | ||
6 | B1u | 575 | 553 | -47 | B1u | 600 | 13 | ||
7 | B2g | 766 | 737 | 18 | B2g | 719 | 4 | ||
8 | B2g | 175 | 169 | -36 | B2g | 205 | 5 | ||
9 | B2u | 1346 | 1294 | 42 | B2u | 1252 | 14 | ||
10 | B2u | 267 | 256 | -22 | B2u | 278 | 15 | ||
11 | E1g | 377 | 362 | -3 | E1g | 365 | 10 | ||
12 | E1u | 1511 | 1452 | -81 | E1u | 1533 | 18 | ||
13 | E1u | 952 | 915 | -104 | E1u | 1019 | 19 | ||
14 | E1u | 301 | 289 | -24 | E1u | 313 | 20 | ||
15 | E2g | 1667 | 1602 | -54 | E2g | 1656 | 6 | ||
16 | E2g | 1114 | 1071 | -91 | E2g | 1162 | 7 | ||
17 | E2g | 437 | 420 | -20 | E2g | 440 | 8 | ||
18 | E2g | 259 | 249 | -18 | E2g | 267 | 9 | ||
19 | E2u | 651 | 626 | -19 | E2u | 645 | 16 | ||
20 | E2u | 128 | 123 | -14 | 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.