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' | 3144 | 3010 | ||||||
2 | A' | 3074 | 2943 | ||||||
3 | A' | 3056 | 2925 | ||||||
4 | A' | 3050 | 2920 | ||||||
5 | A' | 1502 | 1438 | ||||||
6 | A' | 1495 | 1431 | ||||||
7 | A' | 1479 | 1415 | ||||||
8 | A' | 1427 | 1366 | ||||||
9 | A' | 1402 | 1342 | ||||||
10 | A' | 1323 | 1267 | -195 | A" | 1462 | |||
11 | A' | 1142 | 1093 | ||||||
12 | A' | 1070 | 1024 | ||||||
13 | A' | 1042 | 998 | -393 | A' | 1391 | |||
14 | A' | 905 | 867 | ||||||
15 | A' | 454 | 435 | -866 | A" | 1301 | |||
16 | A' | 276 | 264 | -989 | A" | 1253 | |||
17 | A" | 3138 | 3004 | ||||||
18 | A" | 3118 | 2984 | 1874 | A' | 1110 | |||
19 | A" | 3103 | 2970 | 1939 | A' | 1031 | |||
20 | A" | 1478 | 1415 | 364 | A' | 1051 | |||
21 | A" | 1314 | 1258 | 374 | A' | 884 | |||
22 | A" | 1267 | 1213 | 323 | A" | 890 | |||
23 | A" | 1186 | 1135 | ||||||
24 | A" | 895 | 857 | 407 | A' | 450 | |||
25 | A" | 768 | 736 | 466 | A' | 270 | |||
26 | A" | 221 | 211 | 1 | A" | 210 | |||
27 | A" | 131 | 126 | -3 | A" | 129 |
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.