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 | Ag | 3219 | 3121 | 33 | Ag | 3088 | |||
2 | Ag | 1647 | 1597 | 2 | Ag | 1595 | |||
3 | Ag | 1279 | 1240 | -10 | Ag | 1250 | |||
4 | Ag | 1150 | 1115 | -25 | Ag | 1140 | |||
5 | Ag | 852 | 827 | -32 | Ag | 859 | |||
6 | Ag | 445 | 432 | -18 | Ag | 450 | |||
7 | Au | 893 | 866 | -79 | Au | 945 | |||
8 | Au | 409 | 397 | -23 | Au | 420 | |||
9 | B1g | 790 | 766 | -34 | B1g | 800 | |||
10 | B1u | 3203 | 3106 | 33 | B1u | 3073 | |||
11 | B1u | 1535 | 1489 | -25 | B1u | 1514 | |||
12 | B1u | 1229 | 1192 | -36 | B1u | 1228 | |||
13 | B1u | 1010 | 980 | -34 | B1u | 1014 | |||
14 | B1u | 737 | 715 | -25 | B1u | 740 | |||
15 | B2g | 848 | 822 | -106 | B2g | 928 | |||
16 | B2g | 536 | 520 | -172 | B2g | 692 | |||
17 | B2g | 350 | 339 | -35 | B2g | 374 | |||
18 | B2u | 3218 | 3121 | 48 | B2u | 3073 | |||
19 | B2u | 1429 | 1385 | -248 | B2u | 1633 | or maybe 1431 | ||
20 | B2u | 1340 | 1299 | -7 | B2u | 1306 | |||
21 | B2u | 1092 | 1059 | -26 | B2u | 1085 | |||
22 | B2u | 341 | 330 | -18 | B2u | 348 | |||
23 | B3g | 3206 | 3109 | 24 | B3g | 3085 | |||
24 | B3g | 1636 | 1587 | -30 | B3g | 1617 | |||
25 | B3g | 1284 | 1245 | -40 | B3g | 1285 | |||
26 | B3g | 634 | 615 | -20 | B3g | 635 | |||
27 | B3g | 433 | 420 | -14 | B3g | 434 | |||
28 | B3u | 811 | 787 | -51 | B3u | 838 | |||
29 | B3u | 496 | 481 | -24 | B3u | 505 | |||
30 | B3u | 156 | 151 | -6 | B3u | 158 |
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.