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 | 3174 | 3020 | 10 | A1 | 3010 | |||
2 | A1 | 3150 | 2997 | -5 | A1 | 3002 | |||
3 | A1 | 1881 | 1790 | 47 | A1 | 1743 | |||
4 | A1 | 1502 | 1429 | -8 | A1 | 1437 | |||
5 | A1 | 1457 | 1387 | -23 | A1 | 1410 | |||
6 | A1 | 1099 | 1045 | 9 | A1 | 1036 | |||
7 | A1 | 1053 | 1002 | 0 | A1 | 1002 | |||
8 | A1 | 772 | 734 | 11 | A1 | 723 | |||
9 | A2 | 3226 | 3070 | 19 | A2 | 3051 | |||
10 | A2 | 1180 | 1123 | -21 | A2 | 1144 | |||
11 | A2 | 965 | 918 | -19 | A2 | 937 | |||
12 | A2 | 619 | 589 | -27 | A2 | 616 | |||
13 | B1 | 3238 | 3081 | 10 | B1 | 3071 | |||
14 | B1 | 1106 | 1052 | -20 | B1 | 1072 | |||
15 | B1 | 921 | 877 | -12 | B1 | 889 | |||
16 | B1 | 762 | 725 | -23 | B1 | 748 | |||
17 | B1 | 298 | 284 | -76 | B1 | 360 | |||
18 | B2 | 3263 | 3104 | 18 | B2 | 3086 | |||
19 | B2 | 3149 | 2996 | -3 | B2 | 2999 | |||
20 | B2 | 1463 | 1392 | 39 | B2 | 1353 | |||
21 | B2 | 1158 | 1102 | -72 | B2 | 1174 | |||
22 | B2 | 1084 | 1031 | -94 | B2 | 1125 | |||
23 | B2 | 921 | 877 | 85 | B2 | 792 | |||
24 | B2 | 357 | 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.