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 | 3341 | 3091 | 29 | Ag | 3062 | |||
2 | Ag | 1682 | 1557 | -129 | Ag | 1686 | |||
3 | Ag | 1574 | 1456 | -211 | Ag | 1667 | |||
4 | Ag | 1195 | 1106 | -41 | Ag | 1147 | |||
5 | Ag | 734 | 679 | -91 | Ag | 770 | |||
6 | Ag | 437 | 405 | -38 | Ag | 443 | |||
7 | Au | 1016 | 940 | Au | |||||
8 | Au | 328 | 304 | Au | |||||
9 | B1g | 735 | 680 | -65 | B1g | 745 | B2G in ref | ||
10 | B1u | 3316 | 3068 | 6 | B1u | 3062 | B2G in ref | ||
11 | B1u | 1613 | 1493 | -175 | B1u | 1668 | B2G in ref | ||
12 | B1u | 1419 | 1313 | -41 | B1u | 1354 | B2G in ref | ||
13 | B1u | 917 | 848 | -96 | B1u | 944 | B2G in ref | ||
14 | B1u | 733 | 679 | -49 | B1u | 728 | B2G in ref | ||
15 | B2g | 1020 | 943 | -55 | B2g | 998 | B3G in ref | ||
16 | B2g | 741 | 685 | -109 | B2g | 794 | B3G in ref | ||
17 | B2g | 227 | 210 | -31 | B2g | 241 | B3G in ref | ||
18 | B2u | 3338 | 3088 | 26 | B2u | 3062 | B3U in ref | ||
19 | B2u | 1632 | 1510 | -82 | B2u | 1592 | B3U in ref | ||
20 | B2u | 1280 | 1184 | -115 | B2u | 1299 | B3U in ref | ||
21 | B2u | 1072 | 992 | -74 | B2u | 1066 | B3U in ref | ||
22 | B2u | 366 | 338 | -70 | B2u | 408 | B3U in ref | ||
23 | B3g | 3316 | 3068 | 24 | B3g | 3044 | B1G in ref | ||
24 | B3g | 1413 | 1307 | -67 | B3g | 1374 | B1G in ref | ||
25 | B3g | 1184 | 1095 | -116 | B3g | 1211 | B1G in ref | ||
26 | B3g | 580 | 537 | -63 | B3g | 600 | B1G in ref | ||
27 | B3g | 433 | 401 | -75 | B3g | 476 | B1G in ref | ||
28 | B3u | 843 | 780 | -102 | B3u | 882 | B1U in ref | ||
29 | B3u | 469 | 434 | -71 | B3u | 505 | B1U in ref | ||
30 | B3u | 86 | 79 | -29 | B3u | 109 | B1U in ref |
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.