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' | 3260 | 3122 | 62 | A' | 3060 | |||
2 | A' | 3184 | 3049 | -11 | A' | 3060 | |||
3 | A' | 3178 | 3043 | 28 | A' | 3015 | |||
4 | A' | 3164 | 3030 | 32 | A' | 2998 | |||
5 | A' | 3159 | 3026 | 28 | A' | 2998 | |||
6 | A' | 3148 | 3015 | 77 | A' | 2938 | |||
7 | A' | 3044 | 2915 | -4 | A' | 2919 | |||
8 | A' | 1743 | 1669 | 13 | A' | 1656 | |||
9 | A' | 1684 | 1613 | 11 | A' | 1602 | |||
10 | A' | 1486 | 1423 | -22 | A' | 1445 | |||
11 | A' | 1467 | 1405 | -30 | A' | 1435 | |||
12 | A' | 1411 | 1351 | -40 | A' | 1391 | |||
13 | A' | 1389 | 1330 | -27 | A' | 1357 | |||
14 | A' | 1315 | 1259 | -41 | A' | 1300 | |||
15 | A' | 1288 | 1233 | -21 | A' | 1254 | |||
16 | A' | 1191 | 1141 | -28 | A' | 1169 | |||
17 | A' | 1059 | 1014 | -11 | A' | 1025 | |||
18 | A' | 972 | 931 | -33 | A' | 964 | |||
19 | A' | 902 | 864 | 24 | A' | 840 | |||
20 | A' | 615 | 589 | -38 | A' | 627 | |||
21 | A' | 385 | 368 | -34 | A' | 402 | |||
22 | A' | 215 | 206 | 62 | A' | 144 | |||
23 | A" | 3100 | 2969 | -6 | A" | 2975 | |||
24 | A" | 1473 | 1411 | -60 | A" | 1471 | |||
25 | A" | 1055 | 1010 | 1 | A" | 1009 | |||
26 | A" | 1051 | 1006 | 9 | A" | 997 | |||
27 | A" | 1001 | 959 | 38 | A" | 921 | |||
28 | A" | 937 | 897 | -9 | A" | 906 | |||
29 | A" | 815 | 780 | 7 | A" | 773 | |||
30 | A" | 650 | 623 | -4 | A" | 627 | |||
31 | A" | 362 | 347 | -109 | A" | 456 | |||
32 | A" | 151 | 145 | -26 | A" | 171 | |||
33 | A" | 126 | 121 |
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.