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 | 3134 | 3134 | 175 | A1 | 2959 | |||
2 | A1 | 3105 | 3105 | 175 | A1 | 2930 | |||
3 | A1 | 1618 | 1618 | 145 | A1 | 1473 | |||
4 | A1 | 1556 | 1556 | 95 | A1 | 1461 | |||
5 | A1 | 1380 | 1380 | 38 | A1 | 1342 | |||
6 | A1 | 1001 | 1001 | -133 | A1 | 1134 | |||
7 | A1 | 852 | 852 | -166 | A1 | 1018 | |||
8 | A1 | 801 | 801 | -107 | A1 | 908 | |||
9 | A2 | 3151 | 3151 | 151 | A2 | 3000 | |||
10 | A2 | 1288 | 1288 | 5 | A2 | 1283 | |||
11 | A2 | 1142 | 1142 | -43 | A2 | 1185 | |||
12 | A2 | 887 | 887 | -99 | A2 | 986 | |||
13 | B1 | 3195 | 3195 | 188 | B1 | 3007 | |||
14 | B1 | 3149 | 3149 | 209 | B1 | 2940 | |||
15 | B1 | 1226 | 1226 | 1 | B1 | 1225 | |||
16 | B1 | 1105 | 1105 | -37 | B1 | 1142 | |||
17 | B1 | 777 | 777 | -59 | B1 | 836 | |||
18 | B1 | 85 | 85 | -5 | B1 | 90 | |||
19 | B2 | 3096 | 3096 | 130 | B2 | 2966 | |||
20 | B2 | 1589 | 1589 | 81 | B2 | 1508 | |||
21 | B2 | 1323 | 1323 | -135 | B2 | 1458 | |||
22 | B2 | 1296 | 1296 | -67 | B2 | 1363 | |||
23 | B2 | 970 | 970 | -258 | B2 | 1228 | |||
24 | B2 | 915 | 915 | -21 | B2 | 936 |
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.