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 | 3150 | 3007 | -3 | A1 | 3010 | |||
2 | A1 | 3131 | 2988 | -14 | A1 | 3002 | |||
3 | A1 | 1869 | 1784 | 41 | A1 | 1743 | |||
4 | A1 | 1499 | 1430 | -7 | A1 | 1437 | |||
5 | A1 | 1456 | 1389 | -21 | A1 | 1410 | |||
6 | A1 | 1093 | 1043 | 7 | A1 | 1036 | |||
7 | A1 | 1040 | 993 | -9 | A1 | 1002 | |||
8 | A1 | 765 | 731 | 8 | A1 | 723 | |||
9 | A2 | 3204 | 3057 | 6 | A2 | 3051 | |||
10 | A2 | 1182 | 1128 | -16 | A2 | 1144 | |||
11 | A2 | 969 | 925 | -12 | A2 | 937 | |||
12 | A2 | 621 | 593 | -23 | A2 | 616 | |||
13 | B1 | 3217 | 3070 | -1 | B1 | 3071 | |||
14 | B1 | 1108 | 1058 | -14 | B1 | 1072 | |||
15 | B1 | 916 | 874 | -15 | B1 | 889 | |||
16 | B1 | 764 | 729 | -19 | B1 | 748 | |||
17 | B1 | 293 | 279 | -81 | B1 | 360 | |||
18 | B2 | 3234 | 3087 | 1 | B2 | 3086 | |||
19 | B2 | 3129 | 2986 | -13 | B2 | 2999 | |||
20 | B2 | 1460 | 1394 | 41 | B2 | 1353 | |||
21 | B2 | 1156 | 1104 | -70 | B2 | 1174 | |||
22 | B2 | 1074 | 1025 | -100 | B2 | 1125 | |||
23 | B2 | 917 | 875 | 83 | B2 | 792 | |||
24 | B2 | 355 | 339 | 49 | B2 | 290 |
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.