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' | 3257 | 3116 | 56 | A' | 3060 | |||
2 | A' | 3185 | 3047 | -13 | A' | 3060 | |||
3 | A' | 3177 | 3039 | 24 | A' | 3015 | |||
4 | A' | 3168 | 3031 | 33 | A' | 2998 | |||
5 | A' | 3158 | 3022 | 24 | A' | 2998 | |||
6 | A' | 3146 | 3010 | 72 | A' | 2938 | |||
7 | A' | 3044 | 2912 | -7 | A' | 2919 | |||
8 | A' | 1743 | 1667 | 11 | A' | 1656 | |||
9 | A' | 1687 | 1613 | 11 | A' | 1602 | |||
10 | A' | 1514 | 1449 | 4 | A' | 1445 | |||
11 | A' | 1488 | 1423 | -12 | A' | 1435 | |||
12 | A' | 1438 | 1376 | -15 | A' | 1391 | |||
13 | A' | 1408 | 1347 | -10 | A' | 1357 | |||
14 | A' | 1331 | 1273 | -27 | A' | 1300 | |||
15 | A' | 1302 | 1246 | -8 | A' | 1254 | |||
16 | A' | 1201 | 1149 | -20 | A' | 1169 | |||
17 | A' | 1071 | 1025 | -0 | A' | 1025 | |||
18 | A' | 977 | 935 | -29 | A' | 964 | |||
19 | A' | 905 | 866 | 26 | A' | 840 | |||
20 | A' | 617 | 590 | -37 | A' | 627 | |||
21 | A' | 387 | 370 | -32 | A' | 402 | |||
22 | A' | 217 | 207 | 63 | A' | 144 | |||
23 | A" | 3095 | 2961 | -14 | A" | 2975 | |||
24 | A" | 1505 | 1439 | -32 | A" | 1471 | |||
25 | A" | 1066 | 1019 | 10 | A" | 1009 | |||
26 | A" | 1044 | 999 | 2 | A" | 997 | |||
27 | A" | 993 | 950 | 29 | A" | 921 | |||
28 | A" | 925 | 885 | -21 | A" | 906 | |||
29 | A" | 807 | 773 | -0 | A" | 773 | |||
30 | A" | 644 | 617 | -10 | A" | 627 | |||
31 | A" | 358 | 343 | -113 | A" | 456 | |||
32 | A" | 148 | 142 | -29 | A" | 171 | |||
33 | A" | 123 | 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.