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 | A1 | 3510 | 3106 | 117 | A1 | 2989 | |||
2 | A1 | 3416 | 3023 | 82 | A1 | 2941 | |||
3 | A1 | 3320 | 2938 | 27 | A1 | 2911 | |||
4 | A1 | 1892 | 1675 | 14 | A1 | 1661 | |||
5 | A1 | 1682 | 1488 | 18 | A1 | 1470 | |||
6 | A1 | 1588 | 1405 | -11 | A1 | 1416 | |||
7 | A1 | 1561 | 1381 | 15 | A1 | 1366 | |||
8 | A1 | 1167 | 1033 | -31 | A1 | 1064 | |||
9 | A1 | 868 | 768 | -33 | A1 | 801 | |||
10 | A1 | 379 | 335 | -48 | A1 | 383 | |||
11 | A2 | 3471 | 3072 | 102 | A2 | 2970 | |||
12 | A2 | 1668 | 1476 | 17 | A2 | 1459 | |||
13 | A2 | 1114 | 986 | -90 | A2 | 1076 | |||
14 | A2 | 770 | 682 | A2 | assignment questionable (listed as 981) | ||||
15 | A2 | 144 | 127 | -66 | A2 | 193 | |||
16 | B1 | 3472 | 3073 | 128 | B1 | 2945 | |||
17 | B1 | 1675 | 1483 | 39 | B1 | 1444 | |||
18 | B1 | 1200 | 1062 | -17 | B1 | 1079 | |||
19 | B1 | 983 | 870 | -20 | B1 | 890 | |||
20 | B1 | 443 | 392 | -37 | B1 | 429 | |||
21 | B1 | 172 | 152 | -44 | B1 | 196 | |||
22 | B2 | 3569 | 3159 | 73 | B2 | 3086 | |||
23 | B2 | 3508 | 3104 | 124 | B2 | 2980 | |||
24 | B2 | 3318 | 2937 | 44 | B2 | 2893 | |||
25 | B2 | 1679 | 1486 | 28 | B2 | 1458 | |||
26 | B2 | 1569 | 1388 | 7 | B2 | 1381 | |||
27 | B2 | 1411 | 1249 | -33 | B2 | 1282 | |||
28 | B2 | 1055 | 934 | -109 | B2 | 1043 | |||
29 | B2 | 1051 | 930 | -44 | B2 | 974 | |||
30 | B2 | 440 | 389 | -41 | B2 | 430 |
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.