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 | 3204 | 3074 | 2 | Ag | 3072 | 1 | ||
2 | Ag | 1633 | 1567 | -7 | Ag | 1574 | 2 | ||
3 | Ag | 1234 | 1184 | 15 | Ag | 1169 | 3 | ||
4 | Ag | 1106 | 1061 | -35 | Ag | 1096 | 4 | ||
5 | Ag | 747 | 717 | -30 | Ag | 747 | 5 | ||
6 | Ag | 316 | 303 | -25 | Ag | 328 | 6 | ||
7 | Au | 916 | 879 | -72 | Au | 951 | 16 | ||
8 | Au | 414 | 397 | -8 | Au | 405 | 17 | ||
9 | B1g | 829 | 795 | -20 | B1g | 815 | 7 | ||
10 | B1u | 3186 | 3057 | -21 | B1u | 3078 | 18 | ||
11 | B1u | 1536 | 1474 | -3 | B1u | 1477 | 19 | ||
12 | B1u | 1122 | 1077 | -13 | B1u | 1090 | 20 | ||
13 | B1u | 1043 | 1001 | -14 | B1u | 1015 | 21 | ||
14 | B1u | 510 | 490 | -60 | B1u | 550 | 22 | ||
15 | B2g | 877 | 841 | -93 | B2g | 934 | 8 | ||
16 | B2g | 614 | 590 | -97 | B2g | 687 | 9 | ||
17 | B2g | 290 | 278 | -20 | B2g | 298 | 10 | ||
18 | B2u | 3201 | 3072 | -15 | B2u | 3087 | 23 | ||
19 | B2u | 1432 | 1374 | -20 | B2u | 1394 | 24 | ||
20 | B2u | 1262 | 1211 | -9 | B2u | 1220 | 25 | ||
21 | B2u | 1146 | 1099 | -8 | B2u | 1107 | 26 | ||
22 | B2u | 208 | 200 | -26 | B2u | 226 | 27 | ||
23 | B3g | 3186 | 3057 | -8 | B3g | 3065 | 11 | ||
24 | B3g | 1634 | 1568 | -6 | B3g | 1574 | 12 | ||
25 | B3g | 1354 | 1299 | 9 | B3g | 1290 | 13 | ||
26 | B3g | 650 | 624 | -2 | B3g | 626 | 14 | ||
27 | B3g | 344 | 330 | -20 | B3g | 350 | 15 | ||
28 | B3u | 813 | 780 | -39 | B3u | 819 | 28 | ||
29 | B3u | 490 | 470 | -15 | B3u | 485 | 29 | ||
30 | B3u | 98 | 94 | -28 | B3u | 122 | 30 |
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.