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 | 3232 | 3080 | 18 | Ag | 3062 | |||
2 | Ag | 1672 | 1593 | -93 | Ag | 1686 | |||
3 | Ag | 1606 | 1530 | -137 | Ag | 1667 | |||
4 | Ag | 1164 | 1109 | -38 | Ag | 1147 | |||
5 | Ag | 774 | 737 | -33 | Ag | 770 | |||
6 | Ag | 442 | 421 | -22 | Ag | 443 | |||
7 | Au | 872 | 831 | Au | |||||
8 | Au | 269 | 256 | Au | |||||
9 | B1g | 727 | 693 | -52 | B1g | 745 | B2G in ref | ||
10 | B1u | 3214 | 3062 | 0 | B1u | 3062 | B2G in ref | ||
11 | B1u | 1658 | 1580 | -88 | B1u | 1668 | B2G in ref | ||
12 | B1u | 1375 | 1310 | -44 | B1u | 1354 | B2G in ref | ||
13 | B1u | 942 | 898 | -46 | B1u | 944 | B2G in ref | ||
14 | B1u | 747 | 712 | -16 | B1u | 728 | B2G in ref | ||
15 | B2g | 888 | 846 | -152 | B2g | 998 | B3G in ref | ||
16 | B2g | 520 | 496 | -298 | B2g | 794 | B3G in ref | ||
17 | B2g | 317i | 302i | -543 | B2g | 241 | B3G in ref | ||
18 | B2u | 3231 | 3078 | 16 | B2u | 3062 | B3U in ref | ||
19 | B2u | 1608 | 1532 | -60 | B2u | 1592 | B3U in ref | ||
20 | B2u | 1338 | 1274 | -25 | B2u | 1299 | B3U in ref | ||
21 | B2u | 1087 | 1035 | -31 | B2u | 1066 | B3U in ref | ||
22 | B2u | 400 | 381 | -27 | B2u | 408 | B3U in ref | ||
23 | B3g | 3215 | 3063 | 19 | B3g | 3044 | B1G in ref | ||
24 | B3g | 1414 | 1347 | -27 | B3g | 1374 | B1G in ref | ||
25 | B3g | 1243 | 1185 | -26 | B3g | 1211 | B1G in ref | ||
26 | B3g | 595 | 567 | -33 | B3g | 600 | B1G in ref | ||
27 | B3g | 438 | 417 | -59 | B3g | 476 | B1G in ref | ||
28 | B3u | 861 | 820 | -62 | B3u | 882 | B1U in ref | ||
29 | B3u | 481 | 459 | -46 | B3u | 505 | B1U in ref | ||
30 | B3u | 78 | 75 | -34 | 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.