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 | A' | 3030 | 2837 | -221 | A' | 3058 | |||
2 | A' | 3019 | 2825 | -170 | A' | 2995 | |||
3 | A' | 3000 | 2808 | -155 | A' | 2963 | |||
4 | A' | 2993 | 2801 | -137 | A' | 2938 | |||
5 | A' | 2917 | 2730 | -75 | A' | 2805 | |||
6 | A' | 2126 | 1990 | 270 | A' | 1720 | |||
7 | A' | 1921 | 1798 | 149 | A' | 1649 | |||
8 | A' | 1840 | 1723 | 268 | A' | 1455 | |||
9 | A' | 1704 | 1595 | 204 | A' | 1391 | |||
10 | A' | 1642 | 1537 | 162 | A' | 1375 | |||
11 | A' | 1554 | 1455 | 151 | A' | 1304 | |||
12 | A' | 1460 | 1367 | 114 | A' | 1253 | |||
13 | A' | 1187 | 1111 | -36 | A' | 1147 | |||
14 | A' | 1160 | 1086 | 12 | A' | 1074 | |||
15 | A' | 1054 | 987 | 14 | A' | 973 | |||
16 | A' | 618 | 579 | 40 | A' | 539 | |||
17 | A' | 487 | 456 | -8 | A' | 464 | |||
18 | A' | 318 | 298 | 68 | A' | 230 | |||
19 | A" | 3030 | 2836 | -144 | A" | 2980 | |||
20 | A" | 1667 | 1561 | 106 | A" | 1455 | |||
21 | A" | 1339 | 1253 | 211 | A" | 1042 | |||
22 | A" | 1322 | 1237 | 264 | A" | 973 | |||
23 | A" | 1059 | 992 | 64 | A" | 928 | |||
24 | A" | 932 | 872 | 92 | A" | 780 | |||
25 | A" | 309 | 289 | -6 | A" | 295 | |||
26 | A" | 183 | 171 | -2 | A" | 173 | |||
27 | A" | 93 | 87 | -35 | A" | 122 |
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.