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' | 3138 | 3114 | 104 | A' | 3010 | |||
2 | A' | 3127 | 3103 | 93 | A' | 3010 | |||
3 | A' | 3006 | 2983 | 50 | A' | 2933 | |||
4 | A' | 1475 | 1464 | 45 | A' | 1419 | |||
5 | A' | 1456 | 1445 | 40 | A' | 1405 | |||
6 | A' | 1306 | 1296 | -8 | A' | 1304 | |||
7 | A' | 980 | 973 | -129 | A' | 1102 | |||
8 | A' | 952 | 944 | -72 | A' | 1016 | |||
9 | A' | 791 | 785 | -221 | A' | 1006 | |||
10 | A' | 500 | 497 | -175 | A' | 672 | |||
11 | A' | 281 | 279 | -103 | A' | 382 | |||
12 | A' | 229 | 227 | -81 | A' | 308 | |||
13 | A' | 161 | 160 | ||||||
14 | A" | 3137 | 3113 | 103 | A" | 3010 | |||
15 | A" | 3123 | 3100 | 90 | A" | 3010 | |||
16 | A" | 3004 | 2981 | 48 | A" | 2933 | |||
17 | A" | 1462 | 1451 | -4 | A" | 1455 | |||
18 | A" | 1445 | 1434 | -6 | A" | 1440 | |||
19 | A" | 1282 | 1272 | -47 | A" | 1319 | |||
20 | A" | 903 | 896 | -57 | A" | 953 | |||
21 | A" | 874 | 867 | -66 | A" | 933 | |||
22 | A" | 521 | 517 | -178 | A" | 695 | |||
23 | A" | 217 | 216 | -117 | A" | 333 | |||
24 | A" | 122 | 121 |
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.