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' | 3322 | 3114 | 54 | A' | 3060 | |||
2 | A' | 3256 | 3053 | -7 | A' | 3060 | |||
3 | A' | 3238 | 3036 | 21 | A' | 3015 | |||
4 | A' | 3227 | 3026 | 28 | A' | 2998 | |||
5 | A' | 3223 | 3021 | 23 | A' | 2998 | |||
6 | A' | 3211 | 3011 | 73 | A' | 2938 | |||
7 | A' | 3113 | 2918 | -1 | A' | 2919 | |||
8 | A' | 1791 | 1679 | 23 | A' | 1656 | |||
9 | A' | 1718 | 1611 | 9 | A' | 1602 | |||
10 | A' | 1556 | 1459 | 14 | A' | 1445 | |||
11 | A' | 1523 | 1428 | -7 | A' | 1435 | |||
12 | A' | 1478 | 1386 | -5 | A' | 1391 | |||
13 | A' | 1438 | 1348 | -9 | A' | 1357 | |||
14 | A' | 1361 | 1276 | -24 | A' | 1300 | |||
15 | A' | 1325 | 1242 | -12 | A' | 1254 | |||
16 | A' | 1222 | 1146 | -23 | A' | 1169 | |||
17 | A' | 1094 | 1025 | 0 | A' | 1025 | |||
18 | A' | 991 | 929 | -35 | A' | 964 | |||
19 | A' | 916 | 859 | 19 | A' | 840 | |||
20 | A' | 623 | 584 | -43 | A' | 627 | |||
21 | A' | 393 | 368 | -34 | A' | 402 | |||
22 | A' | 227 | 213 | 69 | A' | 144 | |||
23 | A" | 3176 | 2978 | 3 | A" | 2975 | |||
24 | A" | 1544 | 1448 | -23 | A" | 1471 | |||
25 | A" | 1095 | 1027 | 18 | A" | 1009 | |||
26 | A" | 1036 | 972 | -25 | A" | 997 | |||
27 | A" | 987 | 926 | 5 | A" | 921 | |||
28 | A" | 932 | 874 | -32 | A" | 906 | |||
29 | A" | 798 | 748 | -25 | A" | 773 | |||
30 | A" | 636 | 596 | -31 | A" | 627 | |||
31 | A" | 351 | 329 | -127 | A" | 456 | |||
32 | A" | 111 | 104 | -67 | A" | 171 | |||
33 | A" | 102 | 96 |
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.