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 | 3245 | 3092 | 4 | Ag | 3088 | |||
2 | Ag | 1645 | 1567 | -28 | Ag | 1595 | |||
3 | Ag | 1269 | 1209 | -40 | Ag | 1250 | |||
4 | Ag | 1164 | 1109 | -31 | Ag | 1140 | |||
5 | Ag | 852 | 811 | -47 | Ag | 859 | |||
6 | Ag | 446 | 425 | -25 | Ag | 450 | |||
7 | Au | 805 | 767 | -178 | Au | 945 | |||
8 | Au | 387 | 369 | -51 | Au | 420 | |||
9 | B1g | 778 | 742 | -58 | B1g | 800 | |||
10 | B1u | 3232 | 3079 | 6 | B1u | 3073 | |||
11 | B1u | 1534 | 1462 | -52 | B1u | 1514 | |||
12 | B1u | 1219 | 1161 | -67 | B1u | 1228 | |||
13 | B1u | 1021 | 972 | -42 | B1u | 1014 | |||
14 | B1u | 738 | 703 | -37 | B1u | 740 | |||
15 | B2g | 787 | 749 | -179 | B2g | 928 | |||
16 | B2g | 404 | 385 | -307 | B2g | 692 | |||
17 | B2g | 306i | 292i | -666 | B2g | 374 | |||
18 | B2u | 3245 | 3092 | 19 | B2u | 3073 | |||
19 | B2u | 1446 | 1378 | -255 | B2u | 1633 | or maybe 1431 | ||
20 | B2u | 1415 | 1348 | 42 | B2u | 1306 | |||
21 | B2u | 1104 | 1052 | -33 | B2u | 1085 | |||
22 | B2u | 341 | 325 | -23 | B2u | 348 | |||
23 | B3g | 3234 | 3081 | -4 | B3g | 3085 | |||
24 | B3g | 1646 | 1568 | -49 | B3g | 1617 | |||
25 | B3g | 1293 | 1232 | -53 | B3g | 1285 | |||
26 | B3g | 634 | 604 | -31 | B3g | 635 | |||
27 | B3g | 434 | 413 | -21 | B3g | 434 | |||
28 | B3u | 794 | 756 | -82 | B3u | 838 | |||
29 | B3u | 485 | 462 | -43 | B3u | 505 | |||
30 | B3u | 153 | 145 | -12 | 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.