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 | 3186 | 3062 | 89 | A | 2973 | |||
2 | A | 3094 | 2974 | 74 | A | 2900 | |||
3 | A | 1519 | 1460 | ||||||
4 | A | 1386 | 1332 | -55 | A | 1387 | |||
5 | A | 1178 | 1133 | -69 | A | 1202 | |||
6 | A | 1107 | 1064 | -79 | A | 1143 | |||
7 | A | 972 | 934 | -103 | A | 1037 | |||
8 | A | 879 | 845 | -111 | A | 956 | |||
9 | A | 813 | 782 | -28 | A | 810 | |||
10 | A | 703 | 676 | -61 | A | 737 | |||
11 | A | 331 | 318 | -34 | A | 352 | |||
12 | B | 3187 | 3064 | 97 | B | 2967 | |||
13 | B | 3089 | 2970 | 76 | B | 2894 | |||
14 | B | 1510 | 1452 | -31 | B | 1483 | |||
15 | B | 1348 | 1296 | -50 | B | 1346 | |||
16 | B | 1172 | 1127 | -69 | B | 1196 | |||
17 | B | 1105 | 1062 | -67 | B | 1129 | |||
18 | B | 1026 | 986 | -92 | B | 1078 | |||
19 | B | 842 | 809 | -117 | B | 926 | |||
20 | B | 664 | 638 | -60 | B | 698 | |||
21 | B | 144 | 139 | -54 | B | 193 |
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.