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 | 3110 | 2990 | 31 | A1 | 2959 | |||
2 | A1 | 3052 | 2935 | 5 | A1 | 2930 | |||
3 | A1 | 1526 | 1467 | -6 | A1 | 1473 | |||
4 | A1 | 1474 | 1417 | -44 | A1 | 1461 | |||
5 | A1 | 1364 | 1312 | -30 | A1 | 1342 | |||
6 | A1 | 1075 | 1034 | -100 | A1 | 1134 | |||
7 | A1 | 957 | 920 | -98 | A1 | 1018 | |||
8 | A1 | 813 | 782 | -126 | A1 | 908 | |||
9 | A2 | 3097 | 2979 | -21 | A2 | 3000 | |||
10 | A2 | 1225 | 1178 | -105 | A2 | 1283 | |||
11 | A2 | 1156 | 1111 | -74 | A2 | 1185 | |||
12 | A2 | 831 | 799 | -187 | A2 | 986 | |||
13 | B1 | 3172 | 3051 | 44 | B1 | 3007 | |||
14 | B1 | 3096 | 2977 | 37 | B1 | 2940 | |||
15 | B1 | 1188 | 1142 | -83 | B1 | 1225 | |||
16 | B1 | 1140 | 1097 | -45 | B1 | 1142 | |||
17 | B1 | 764 | 734 | -102 | B1 | 836 | |||
18 | B1 | 19 | 18 | -72 | B1 | 90 | |||
19 | B2 | 3043 | 2926 | -40 | B2 | 2966 | |||
20 | B2 | 1496 | 1439 | -69 | B2 | 1508 | |||
21 | B2 | 1298 | 1248 | -210 | B2 | 1458 | |||
22 | B2 | 1245 | 1197 | -166 | B2 | 1363 | |||
23 | B2 | 1071 | 1029 | -199 | B2 | 1228 | |||
24 | B2 | 967 | 930 | -6 | 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.