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' | 3114 | 3070 | 35 | A' | 3035 | |||
2 | A' | 3103 | 3060 | 29 | A' | 3031 | |||
3 | A' | 3003 | 2961 | -5 | A' | 2966 | |||
4 | A' | 2996 | 2954 | -10 | A' | 2964 | |||
5 | A' | 1757 | 1732 | -39 | A' | 1771 | |||
6 | A' | 1469 | 1448 | -12 | A' | 1460 | |||
7 | A' | 1444 | 1424 | -16 | A' | 1440 | |||
8 | A' | 1436 | 1416 | -14 | A' | 1430 | |||
9 | A' | 1361 | 1342 | -33 | A' | 1375 | |||
10 | A' | 1215 | 1198 | -50 | A' | 1248 | |||
11 | A' | 1179 | 1162 | 3 | A' | 1159 | |||
12 | A' | 1030 | 1015 | -45 | A' | 1060 | |||
13 | A' | 957 | 944 | -36 | A' | 980 | |||
14 | A' | 825 | 813 | -31 | A' | 844 | |||
15 | A' | 627 | 619 | -20 | A' | 639 | |||
16 | A' | 416 | 410 | -19 | A' | 429 | |||
17 | A' | 276 | 272 | -31 | A' | 303 | |||
18 | A" | 3069 | 3026 | 21 | A" | 3005 | |||
19 | A" | 3065 | 3022 | 28 | A" | 2994 | |||
20 | A" | 1452 | 1432 | -28 | A" | 1460 | |||
21 | A" | 1448 | 1428 | -2 | A" | 1430 | |||
22 | A" | 1145 | 1129 | -58 | A" | 1187 | |||
23 | A" | 1039 | 1024 | -12 | A" | 1036 | |||
24 | A" | 591 | 583 | -24 | A" | 607 | |||
25 | A" | 172 | 170 | -17 | A" | 187 | |||
26 | A" | 118 | 116 | -20 | A" | 136 | |||
27 | A" | 36i | 36i | -146 | A" | 110 |
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.