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' | 3162 | 3126 | 66 | A' | 3060 | |||
2 | A' | 3086 | 3051 | -9 | A' | 3060 | |||
3 | A' | 3079 | 3044 | 29 | A' | 3015 | |||
4 | A' | 3070 | 3036 | 38 | A' | 2998 | |||
5 | A' | 3064 | 3030 | 32 | A' | 2998 | |||
6 | A' | 3051 | 3017 | 79 | A' | 2938 | |||
7 | A' | 2957 | 2924 | 5 | A' | 2919 | |||
8 | A' | 1655 | 1636 | -20 | A' | 1656 | |||
9 | A' | 1609 | 1591 | -11 | A' | 1602 | |||
10 | A' | 1442 | 1426 | -19 | A' | 1445 | |||
11 | A' | 1424 | 1408 | -27 | A' | 1435 | |||
12 | A' | 1369 | 1353 | -38 | A' | 1391 | |||
13 | A' | 1350 | 1335 | -22 | A' | 1357 | |||
14 | A' | 1281 | 1267 | -33 | A' | 1300 | |||
15 | A' | 1254 | 1239 | -15 | A' | 1254 | |||
16 | A' | 1159 | 1146 | -23 | A' | 1169 | |||
17 | A' | 1032 | 1020 | -5 | A' | 1025 | |||
18 | A' | 945 | 934 | -30 | A' | 964 | |||
19 | A' | 877 | 867 | 27 | A' | 840 | |||
20 | A' | 604 | 597 | -30 | A' | 627 | |||
21 | A' | 380 | 375 | -27 | A' | 402 | |||
22 | A' | 210 | 208 | 64 | A' | 144 | |||
23 | A" | 3001 | 2968 | -7 | A" | 2975 | |||
24 | A" | 1430 | 1414 | -57 | A" | 1471 | |||
25 | A" | 1018 | 1007 | -2 | A" | 1009 | |||
26 | A" | 1001 | 990 | -7 | A" | 997 | |||
27 | A" | 951 | 940 | 19 | A" | 921 | |||
28 | A" | 887 | 877 | -29 | A" | 906 | |||
29 | A" | 778 | 770 | -3 | A" | 773 | |||
30 | A" | 624 | 617 | -10 | A" | 627 | |||
31 | A" | 347 | 344 | -112 | A" | 456 | |||
32 | A" | 148 | 146 | -25 | A" | 171 | |||
33 | A" | 119 | 118 |
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.