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 | 3049 | 3043 | 33 | A1 | 3010 | |||
2 | A1 | 3027 | 3022 | 20 | A1 | 3002 | |||
3 | A1 | 1761 | 1757 | 14 | A1 | 1743 | |||
4 | A1 | 1431 | 1428 | -9 | A1 | 1437 | |||
5 | A1 | 1394 | 1391 | -19 | A1 | 1410 | |||
6 | A1 | 1019 | 1017 | -19 | A1 | 1036 | |||
7 | A1 | 977 | 975 | -27 | A1 | 1002 | |||
8 | A1 | 701 | 699 | -24 | A1 | 723 | |||
9 | A2 | 3100 | 3094 | 43 | A2 | 3051 | |||
10 | A2 | 1115 | 1113 | -31 | A2 | 1144 | |||
11 | A2 | 918 | 916 | -21 | A2 | 937 | |||
12 | A2 | 590 | 589 | -27 | A2 | 616 | |||
13 | B1 | 3112 | 3106 | 35 | B1 | 3071 | |||
14 | B1 | 1045 | 1043 | -29 | B1 | 1072 | |||
15 | B1 | 887 | 885 | -4 | B1 | 889 | |||
16 | B1 | 724 | 722 | -26 | B1 | 748 | |||
17 | B1 | 257 | 256 | -104 | B1 | 360 | |||
18 | B2 | 3133 | 3127 | 41 | B2 | 3086 | |||
19 | B2 | 3027 | 3021 | 22 | B2 | 2999 | |||
20 | B2 | 1399 | 1396 | 43 | B2 | 1353 | |||
21 | B2 | 1099 | 1097 | -77 | B2 | 1174 | |||
22 | B2 | 1008 | 1006 | -119 | B2 | 1125 | |||
23 | B2 | 865 | 864 | 72 | B2 | 792 | |||
24 | B2 | 343 | 343 | 53 | 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.