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 | 3295 | 3100 | 12 | Ag | 3088 | |||
2 | Ag | 1674 | 1574 | -21 | Ag | 1595 | |||
3 | Ag | 1278 | 1202 | -47 | Ag | 1250 | |||
4 | Ag | 1180 | 1110 | -30 | Ag | 1140 | |||
5 | Ag | 867 | 816 | -43 | Ag | 859 | |||
6 | Ag | 452 | 425 | -24 | Ag | 450 | |||
7 | Au | 883 | 831 | -114 | Au | 945 | |||
8 | Au | 402 | 378 | -42 | Au | 420 | |||
9 | B1g | 787 | 740 | -60 | B1g | 800 | |||
10 | B1u | 3282 | 3087 | 14 | B1u | 3073 | |||
11 | B1u | 1559 | 1466 | -48 | B1u | 1514 | |||
12 | B1u | 1230 | 1157 | -71 | B1u | 1228 | |||
13 | B1u | 1035 | 974 | -40 | B1u | 1014 | |||
14 | B1u | 744 | 700 | -40 | B1u | 740 | |||
15 | B2g | 844 | 793 | -135 | B2g | 928 | |||
16 | B2g | 419 | 394 | -298 | B2g | 692 | |||
17 | B2g | 305 | 287 | -87 | B2g | 374 | |||
18 | B2u | 3295 | 3099 | 26 | B2u | 3073 | |||
19 | B2u | 1475 | 1388 | -245 | B2u | 1633 | or maybe 1431 | ||
20 | B2u | 1446 | 1360 | 54 | B2u | 1306 | |||
21 | B2u | 1122 | 1055 | -30 | B2u | 1085 | |||
22 | B2u | 344 | 324 | -24 | B2u | 348 | |||
23 | B3g | 3284 | 3088 | 3 | B3g | 3085 | |||
24 | B3g | 1680 | 1580 | -37 | B3g | 1617 | |||
25 | B3g | 1318 | 1240 | -45 | B3g | 1285 | |||
26 | B3g | 643 | 605 | -30 | B3g | 635 | |||
27 | B3g | 439 | 413 | -21 | B3g | 434 | |||
28 | B3u | 805 | 757 | -81 | B3u | 838 | |||
29 | B3u | 486 | 458 | -47 | B3u | 505 | |||
30 | B3u | 154 | 145 | -13 | 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.