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' | 3157 | 3140 | 80 | A' | 3060 | |||
2 | A' | 3084 | 3067 | 7 | A' | 3060 | |||
3 | A' | 3075 | 3059 | 44 | A' | 3015 | |||
4 | A' | 3069 | 3053 | 55 | A' | 2998 | |||
5 | A' | 3056 | 3040 | 42 | A' | 2998 | |||
6 | A' | 3042 | 3025 | 87 | A' | 2938 | |||
7 | A' | 2947 | 2931 | 12 | A' | 2919 | |||
8 | A' | 1640 | 1631 | -25 | A' | 1656 | |||
9 | A' | 1597 | 1588 | -14 | A' | 1602 | |||
10 | A' | 1457 | 1449 | 4 | A' | 1445 | |||
11 | A' | 1435 | 1427 | -8 | A' | 1435 | |||
12 | A' | 1381 | 1374 | -17 | A' | 1391 | |||
13 | A' | 1359 | 1352 | -5 | A' | 1357 | |||
14 | A' | 1287 | 1280 | -20 | A' | 1300 | |||
15 | A' | 1259 | 1252 | -2 | A' | 1254 | |||
16 | A' | 1157 | 1151 | -18 | A' | 1169 | |||
17 | A' | 1034 | 1029 | 4 | A' | 1025 | |||
18 | A' | 940 | 935 | -29 | A' | 964 | |||
19 | A' | 865 | 861 | 21 | A' | 840 | |||
20 | A' | 601 | 598 | -29 | A' | 627 | |||
21 | A' | 379 | 377 | -25 | A' | 402 | |||
22 | A' | 209 | 208 | 64 | A' | 144 | |||
23 | A" | 2984 | 2968 | -7 | A" | 2975 | |||
24 | A" | 1448 | 1441 | -30 | A" | 1471 | |||
25 | A" | 1025 | 1020 | 11 | A" | 1009 | |||
26 | A" | 1003 | 997 | 0 | A" | 997 | |||
27 | A" | 951 | 946 | 25 | A" | 921 | |||
28 | A" | 882 | 877 | -29 | A" | 906 | |||
29 | A" | 776 | 772 | -1 | A" | 773 | |||
30 | A" | 622 | 619 | -8 | A" | 627 | |||
31 | A" | 348 | 347 | -109 | A" | 456 | |||
32 | A" | 149 | 148 | -23 | A" | 171 | |||
33 | A" | 119 | 119 |
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.