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 | 3077 | 2997 | -75 | A1 | 3072 | |||
2 | A1 | 3059 | 2979 | -93 | A1 | 3072 | |||
3 | A1 | 1772 | 1726 | 150 | A1 | 1576 | |||
4 | A1 | 1540 | 1500 | 42 | A1 | 1458 | |||
5 | A1 | 1313 | 1278 | 2 | A1 | 1276 | |||
6 | A1 | 1275 | 1242 | 87 | A1 | 1155 | |||
7 | A1 | 1148 | 1118 | -12 | A1 | 1130 | |||
8 | A1 | 1078 | 1050 | 10 | A1 | 1040 | |||
9 | A1 | 683 | 665 | 5 | A1 | 660 | |||
10 | A1 | 474 | 462 | -18 | A1 | 480 | |||
11 | A1 | 176 | 171 | -31 | A1 | 202 | |||
12 | A2 | 1011 | 985 | 10 | A2 | 975 | |||
13 | A2 | 890 | 867 | 17 | A2 | 850 | |||
14 | A2 | 703 | 684 | -11 | A2 | 695 | |||
15 | A2 | 472 | 460 | -44 | A2 | 504 | |||
16 | A2 | 123 | 120 | -32 | A2 | 152 | |||
17 | B1 | 962 | 937 | -3 | B1 | 940 | |||
18 | B1 | 777 | 756 | 8 | B1 | 748 | |||
19 | B1 | 411 | 400 | -35 | B1 | 435 | |||
20 | B1 | 222 | 216 | -23 | B1 | 239 | |||
21 | B2 | 3067 | 2987 | -85 | B2 | 3072 | |||
22 | B2 | 3054 | 2975 | -97 | B2 | 3072 | |||
23 | B2 | 1773 | 1727 | 151 | B2 | 1576 | |||
24 | B2 | 1526 | 1487 | 49 | B2 | 1438 | |||
25 | B2 | 1186 | 1155 | -97 | B2 | 1252 | |||
26 | B2 | 1123 | 1094 | -36 | B2 | 1130 | |||
27 | B2 | 1018 | 991 | -47 | B2 | 1038 | |||
28 | B2 | 730 | 711 | -29 | B2 | 740 | |||
29 | B2 | 411 | 400 | -27 | B2 | 427 | |||
30 | B2 | 331 | 323 | -13 | B2 | 336 |
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.