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' | 3381 | 3058 | -2 | A' | 3060 | |||
2 | A' | 3340 | 3021 | -39 | A' | 3060 | |||
3 | A' | 3321 | 3003 | -12 | A' | 3015 | |||
4 | A' | 3297 | 2982 | -16 | A' | 2998 | |||
5 | A' | 3294 | 2979 | -19 | A' | 2998 | |||
6 | A' | 3270 | 2958 | 20 | A' | 2938 | |||
7 | A' | 3178 | 2874 | -45 | A' | 2919 | |||
8 | A' | 1889 | 1708 | 52 | A' | 1656 | |||
9 | A' | 1807 | 1634 | 32 | A' | 1602 | |||
10 | A' | 1626 | 1471 | 26 | A' | 1445 | |||
11 | A' | 1598 | 1445 | 10 | A' | 1435 | |||
12 | A' | 1555 | 1406 | 15 | A' | 1391 | |||
13 | A' | 1512 | 1367 | 10 | A' | 1357 | |||
14 | A' | 1437 | 1300 | -0 | A' | 1300 | |||
15 | A' | 1394 | 1261 | 7 | A' | 1254 | |||
16 | A' | 1281 | 1158 | -11 | A' | 1169 | |||
17 | A' | 1151 | 1041 | 16 | A' | 1025 | |||
18 | A' | 1023 | 926 | -38 | A' | 964 | |||
19 | A' | 943 | 853 | 13 | A' | 840 | |||
20 | A' | 655 | 592 | -35 | A' | 627 | |||
21 | A' | 415 | 376 | -26 | A' | 402 | |||
22 | A' | 236 | 213 | 69 | A' | 144 | |||
23 | A" | 3216 | 2909 | -66 | A" | 2975 | |||
24 | A" | 1618 | 1463 | -8 | A" | 1471 | |||
25 | A" | 1171 | 1059 | 50 | A" | 1009 | |||
26 | A" | 1136 | 1028 | 31 | A" | 997 | |||
27 | A" | 1100 | 995 | 74 | A" | 921 | |||
28 | A" | 1051 | 950 | 44 | A" | 906 | |||
29 | A" | 877 | 793 | 20 | A" | 773 | |||
30 | A" | 696 | 629 | 2 | A" | 627 | |||
31 | A" | 395 | 357 | -99 | A" | 456 | |||
32 | A" | 129 | 117 | -54 | A" | 171 | |||
33 | A" | 115 | 104 |
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.