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' | 3416 | 3076 | 10 | A' | 3066 | |||
2 | A' | 3287 | 2960 | 2 | A' | 2958 | |||
3 | A' | 3250 | 2927 | 11 | A' | 2916 | |||
4 | A' | 3229 | 2907 | 5 | A' | 2902 | |||
5 | A' | 3199 | 2881 | 29 | A' | 2852 | |||
6 | A' | 1817 | 1636 | 20 | A' | 1616 | |||
7 | A' | 1663 | 1498 | 31 | A' | 1467 | |||
8 | A' | 1640 | 1477 | 28 | A' | 1449 | |||
9 | A' | 1473 | 1326 | 24 | A' | 1302 | |||
10 | A' | 1354 | 1219 | -65 | A' | 1284 | |||
11 | A' | 1240 | 1116 | -97 | A' | 1213 | |||
12 | A' | 1193 | 1074 | 26 | A' | 1048 | |||
13 | A' | 1049 | 944 | -20 | A' | 964 | |||
14 | A' | 960 | 864 | -98 | A' | 962 | |||
15 | A' | 890 | 801 | -103 | A' | 904 | |||
16 | A' | 799 | 720 | 28 | A' | 692 | |||
17 | A' | 695 | 625 | 22 | A' | 603 | |||
18 | A' | 119 | 107 | -147 | A' | 254 | |||
19 | A" | 3382 | 3045 | 6 | A" | 3039 | |||
20 | A" | 3247 | 2923 | -44 | A" | 2967 | |||
21 | A" | 3201 | 2882 | -45 | A" | 2927 | |||
22 | A" | 1649 | 1484 | 17 | A" | 1467 | |||
23 | A" | 1514 | 1363 | -69 | A" | 1432 | |||
24 | A" | 1465 | 1319 | -37 | A" | 1356 | |||
25 | A" | 1441 | 1298 | -4 | A" | 1302 | |||
26 | A" | 1356 | 1221 | -76 | A" | 1297 | |||
27 | A" | 1271 | 1145 | -62 | A" | 1207 | |||
28 | A" | 1143 | 1029 | -84 | A" | 1113 | |||
29 | A" | 1100 | 990 | -92 | A" | 1082 | |||
30 | A" | 1000 | 900 | -37 | A" | 937 | |||
31 | A" | 971 | 874 | 74 | A" | 800 | |||
32 | A" | 850 | 765 | 63 | A" | 702 | |||
33 | A" | 423 | 381 | -6 | A" | 387 |
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.