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 | 3285 | 3085 | 23 | Ag | 3062 | |||
2 | Ag | 1704 | 1600 | -86 | Ag | 1686 | |||
3 | Ag | 1640 | 1540 | -127 | Ag | 1667 | |||
4 | Ag | 1185 | 1113 | -34 | Ag | 1147 | |||
5 | Ag | 793 | 745 | -25 | Ag | 770 | |||
6 | Ag | 453 | 425 | -18 | Ag | 443 | |||
7 | Au | 955 | 897 | Au | |||||
8 | Au | 299 | 281 | Au | |||||
9 | B1g | 737 | 692 | -53 | B1g | 745 | B2G in ref | ||
10 | B1u | 3267 | 3068 | 6 | B1u | 3062 | B2G in ref | ||
11 | B1u | 1688 | 1585 | -83 | B1u | 1668 | B2G in ref | ||
12 | B1u | 1405 | 1319 | -35 | B1u | 1354 | B2G in ref | ||
13 | B1u | 958 | 900 | -44 | B1u | 944 | B2G in ref | ||
14 | B1u | 765 | 718 | -10 | B1u | 728 | B2G in ref | ||
15 | B2g | 953 | 895 | -103 | B2g | 998 | B3G in ref | ||
16 | B2g | 567 | 532 | -262 | B2g | 794 | B3G in ref | ||
17 | B2g | 35i | 33i | -274 | B2g | 241 | B3G in ref | ||
18 | B2u | 3284 | 3084 | 22 | B2u | 3062 | B3U in ref | ||
19 | B2u | 1645 | 1545 | -47 | B2u | 1592 | B3U in ref | ||
20 | B2u | 1358 | 1276 | -23 | B2u | 1299 | B3U in ref | ||
21 | B2u | 1105 | 1038 | -28 | B2u | 1066 | B3U in ref | ||
22 | B2u | 409 | 384 | -24 | B2u | 408 | B3U in ref | ||
23 | B3g | 3267 | 3068 | 24 | B3g | 3044 | B1G in ref | ||
24 | B3g | 1438 | 1350 | -24 | B3g | 1374 | B1G in ref | ||
25 | B3g | 1271 | 1193 | -18 | B3g | 1211 | B1G in ref | ||
26 | B3g | 606 | 570 | -30 | B3g | 600 | B1G in ref | ||
27 | B3g | 452 | 424 | -52 | B3g | 476 | B1G in ref | ||
28 | B3u | 860 | 808 | -74 | B3u | 882 | B1U in ref | ||
29 | B3u | 495 | 465 | -40 | B3u | 505 | B1U in ref | ||
30 | B3u | 81 | 76 | -33 | 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.