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' | 3712 | 3546 | 29 | A' | 3517 | |||
2 | A' | 3323 | 3174 | 31 | A' | 3143 | |||
3 | A' | 3295 | 3148 | 25 | A' | 3123 | |||
4 | A' | 3293 | 3146 | 36 | A' | 3110 | |||
5 | A' | 1592 | 1521 | 73 | A' | 1448 | |||
6 | A' | 1537 | 1469 | 65 | A' | 1404 | |||
7 | A' | 1469 | 1404 | 76 | A' | 1328 | |||
8 | A' | 1390 | 1328 | 63 | A' | 1265 | |||
9 | A' | 1311 | 1253 | 65 | A' | 1188 | |||
10 | A' | 1172 | 1119 | 21 | A' | 1098 | |||
11 | A' | 1158 | 1107 | 45 | A' | 1062 | |||
12 | A' | 1115 | 1066 | 53 | A' | 1013 | |||
13 | A' | 1091 | 1043 | 55 | A' | 988 | |||
14 | A' | 952 | 910 | -13 | A' | 923 | |||
15 | A' | 918 | 877 | -21 | A' | 898 | |||
16 | A" | 783 | 748 | -83 | A" | 831 | |||
17 | A" | 762 | 728 | -30 | A" | 758 | |||
18 | A" | 678 | 647 | -27 | A" | 674 | |||
19 | A" | 650 | 621 | -42 | A" | 663 | |||
20 | A" | 583 | 557 | -64 | A" | 621 | |||
21 | A" | 276 | 263 | -276 | A" | 539 |
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.