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' | 3194 | 3117 | 57 | A' | 3060 | |||
2 | A' | 3121 | 3046 | -14 | A' | 3060 | |||
3 | A' | 3110 | 3035 | 20 | A' | 3015 | |||
4 | A' | 3085 | 3011 | 13 | A' | 2998 | |||
5 | A' | 3082 | 3008 | 10 | A' | 2998 | |||
6 | A' | 3074 | 3000 | 62 | A' | 2938 | |||
7 | A' | 2964 | 2893 | -26 | A' | 2919 | |||
8 | A' | 1663 | 1623 | -33 | A' | 1656 | |||
9 | A' | 1598 | 1560 | -42 | A' | 1602 | |||
10 | A' | 1526 | 1490 | 45 | A' | 1445 | |||
11 | A' | 1480 | 1445 | 10 | A' | 1435 | |||
12 | A' | 1457 | 1422 | 31 | A' | 1391 | |||
13 | A' | 1397 | 1363 | 6 | A' | 1357 | |||
14 | A' | 1331 | 1299 | -1 | A' | 1300 | |||
15 | A' | 1300 | 1268 | 14 | A' | 1254 | |||
16 | A' | 1193 | 1165 | -4 | A' | 1169 | |||
17 | A' | 1068 | 1043 | 18 | A' | 1025 | |||
18 | A' | 963 | 940 | -24 | A' | 964 | |||
19 | A' | 877 | 856 | 16 | A' | 840 | |||
20 | A' | 607 | 593 | -34 | A' | 627 | |||
21 | A' | 381 | 372 | -30 | A' | 402 | |||
22 | A' | 217 | 212 | 68 | A' | 144 | |||
23 | A" | 3048 | 2974 | -1 | A" | 2975 | |||
24 | A" | 1498 | 1462 | -9 | A" | 1471 | |||
25 | A" | 1073 | 1047 | 38 | A" | 1009 | |||
26 | A" | 949 | 926 | -71 | A" | 997 | |||
27 | A" | 867 | 846 | -75 | A" | 921 | |||
28 | A" | 791 | 772 | -134 | A" | 906 | |||
29 | A" | 689 | 673 | -100 | A" | 773 | |||
30 | A" | 553 | 540 | -87 | A" | 627 | |||
31 | A" | 295 | 288 | -168 | A" | 456 | |||
32 | A" | 81 | 80 | -91 | A" | 171 | |||
33 | A" | 43 | 42 |
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.