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' | 3075 | 3080 | 70 | A' | 3010 | |||
2 | A' | 3068 | 3073 | 63 | A' | 3010 | |||
3 | A' | 2956 | 2961 | 28 | A' | 2933 | |||
4 | A' | 1405 | 1408 | -11 | A' | 1419 | |||
5 | A' | 1382 | 1384 | -21 | A' | 1405 | |||
6 | A' | 1248 | 1250 | -54 | A' | 1304 | |||
7 | A' | 1014 | 1015 | -87 | A' | 1102 | |||
8 | A' | 958 | 960 | -56 | A' | 1016 | |||
9 | A' | 889 | 890 | -116 | A' | 1006 | |||
10 | A' | 550 | 551 | -121 | A' | 672 | |||
11 | A' | 332 | 332 | -50 | A' | 382 | |||
12 | A' | 257 | 257 | -51 | A' | 308 | |||
13 | A' | 198 | 199 | ||||||
14 | A" | 3074 | 3079 | 69 | A" | 3010 | |||
15 | A" | 3064 | 3069 | 59 | A" | 3010 | |||
16 | A" | 2954 | 2959 | 26 | A" | 2933 | |||
17 | A" | 1388 | 1390 | -65 | A" | 1455 | |||
18 | A" | 1369 | 1371 | -69 | A" | 1440 | |||
19 | A" | 1222 | 1224 | -95 | A" | 1319 | |||
20 | A" | 859 | 860 | -93 | A" | 953 | |||
21 | A" | 833 | 834 | -99 | A" | 933 | |||
22 | A" | 571 | 572 | -123 | A" | 695 | |||
23 | A" | 275 | 275 | -58 | A" | 333 | |||
24 | A" | 148 | 148 |
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.