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 | 3297 | 3107 | 19 | Ag | 3088 | |||
2 | Ag | 1711 | 1612 | 17 | Ag | 1595 | |||
3 | Ag | 1305 | 1230 | -20 | Ag | 1250 | |||
4 | Ag | 1190 | 1121 | -19 | Ag | 1140 | |||
5 | Ag | 880 | 829 | -30 | Ag | 859 | |||
6 | Ag | 457 | 431 | -19 | Ag | 450 | |||
7 | Au | 916 | 863 | -82 | Au | 945 | |||
8 | Au | 412 | 388 | -32 | Au | 420 | |||
9 | B1g | 809 | 763 | -37 | B1g | 800 | |||
10 | B1u | 3283 | 3094 | 21 | B1u | 3073 | |||
11 | B1u | 1590 | 1498 | -16 | B1u | 1514 | |||
12 | B1u | 1257 | 1185 | -43 | B1u | 1228 | |||
13 | B1u | 1047 | 986 | -28 | B1u | 1014 | |||
14 | B1u | 753 | 710 | -30 | B1u | 740 | |||
15 | B2g | 867 | 817 | -111 | B2g | 928 | |||
16 | B2g | 489 | 460 | -232 | B2g | 692 | |||
17 | B2g | 353 | 332 | -42 | B2g | 374 | |||
18 | B2u | 3297 | 3106 | 33 | B2u | 3073 | |||
19 | B2u | 1480 | 1394 | -239 | B2u | 1633 | or maybe 1431 | ||
20 | B2u | 1313 | 1237 | -69 | B2u | 1306 | |||
21 | B2u | 1128 | 1063 | -22 | B2u | 1085 | |||
22 | B2u | 349 | 329 | -19 | B2u | 348 | |||
23 | B3g | 3284 | 3095 | 10 | B3g | 3085 | |||
24 | B3g | 1709 | 1611 | -6 | B3g | 1617 | |||
25 | B3g | 1334 | 1257 | -28 | B3g | 1285 | |||
26 | B3g | 652 | 614 | -21 | B3g | 635 | |||
27 | B3g | 447 | 421 | -13 | B3g | 434 | |||
28 | B3u | 829 | 781 | -57 | B3u | 838 | |||
29 | B3u | 499 | 470 | -35 | B3u | 505 | |||
30 | B3u | 158 | 149 | -9 | 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.