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' | 3270 | 3134 | 74 | A' | 3060 | |||
2 | A' | 3195 | 3062 | 2 | A' | 3060 | |||
3 | A' | 3188 | 3055 | 40 | A' | 3015 | |||
4 | A' | 3172 | 3040 | 42 | A' | 2998 | |||
5 | A' | 3168 | 3036 | 38 | A' | 2998 | |||
6 | A' | 3159 | 3028 | 90 | A' | 2938 | |||
7 | A' | 3051 | 2924 | 5 | A' | 2919 | |||
8 | A' | 1750 | 1677 | 21 | A' | 1656 | |||
9 | A' | 1688 | 1617 | 15 | A' | 1602 | |||
10 | A' | 1472 | 1411 | -34 | A' | 1445 | |||
11 | A' | 1453 | 1393 | -42 | A' | 1435 | |||
12 | A' | 1403 | 1344 | -47 | A' | 1391 | |||
13 | A' | 1379 | 1321 | -36 | A' | 1357 | |||
14 | A' | 1309 | 1254 | -46 | A' | 1300 | |||
15 | A' | 1282 | 1229 | -25 | A' | 1254 | |||
16 | A' | 1192 | 1143 | -26 | A' | 1169 | |||
17 | A' | 1058 | 1014 | -11 | A' | 1025 | |||
18 | A' | 973 | 933 | -31 | A' | 964 | |||
19 | A' | 907 | 869 | 29 | A' | 840 | |||
20 | A' | 617 | 591 | -36 | A' | 627 | |||
21 | A' | 386 | 370 | -32 | A' | 402 | |||
22 | A' | 213 | 204 | 60 | A' | 144 | |||
23 | A" | 3112 | 2982 | 7 | A" | 2975 | |||
24 | A" | 1456 | 1395 | -76 | A" | 1471 | |||
25 | A" | 1048 | 1005 | -4 | A" | 1009 | |||
26 | A" | 1044 | 1001 | 4 | A" | 997 | |||
27 | A" | 996 | 954 | 33 | A" | 921 | |||
28 | A" | 931 | 892 | -14 | A" | 906 | |||
29 | A" | 810 | 776 | 3 | A" | 773 | |||
30 | A" | 647 | 620 | -7 | A" | 627 | |||
31 | A" | 362 | 347 | -109 | A" | 456 | |||
32 | A" | 151 | 145 | -26 | A" | 171 | |||
33 | A" | 122 | 117 |
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.