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' | 3482 | 3394 | 49 | A' | 3345 | |||
2 | A' | 3055 | 2977 | -8 | A' | 2985 | |||
3 | A' | 2998 | 2921 | 81 | A' | 2840 | |||
4 | A' | 2967 | 2892 | 32 | A' | 2860 | |||
5 | A' | 1698 | 1654 | 32 | A' | 1622 | |||
6 | A' | 1523 | 1484 | -3 | A' | 1487 | |||
7 | A' | 1505 | 1467 | 2 | A' | 1465 | |||
8 | A' | 1421 | 1385 | 7 | A' | 1378 | |||
9 | A' | 1385 | 1350 | -47 | A' | 1397 | |||
10 | A' | 1139 | 1110 | 94 | A' | 1016 | |||
11 | A' | 1059 | 1032 | -54 | A' | 1086 | |||
12 | A' | 879 | 856 | -36 | A' | 892 | |||
13 | A' | 638 | 621 | -152 | A' | 773 | |||
14 | A' | 390 | 380 | -23 | A' | 403 | |||
15 | A" | 3609 | 3517 | 105 | A" | 3412 | |||
16 | A" | 3069 | 2991 | 67 | A" | 2924 | |||
17 | A" | 3036 | 2958 | 52 | A" | 2906 | |||
18 | A" | 1513 | 1474 | 19 | A" | 1455 | |||
19 | A" | 1373 | 1338 | 100 | A" | 1238 | |||
20 | A" | 1263 | 1231 | -62 | A" | 1293 | |||
21 | A" | 992 | 967 | -150 | A" | 1117 | |||
22 | A" | 778 | 758 | -58 | A" | 816 | |||
23 | A" | 261 | 254 | -5 | A" | 259 | |||
24 | A" | 235 | 229 | 11 | A" | 218 |
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.