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 | 3085 | 2975 | 16 | A1 | 2959 | |||
2 | A1 | 3037 | 2928 | -2 | A1 | 2930 | |||
3 | A1 | 1548 | 1492 | 19 | A1 | 1473 | |||
4 | A1 | 1499 | 1445 | -16 | A1 | 1461 | |||
5 | A1 | 1377 | 1328 | -14 | A1 | 1342 | |||
6 | A1 | 1043 | 1006 | -128 | A1 | 1134 | |||
7 | A1 | 924 | 891 | -127 | A1 | 1018 | |||
8 | A1 | 810 | 781 | -127 | A1 | 908 | |||
9 | A2 | 3075 | 2965 | -35 | A2 | 3000 | |||
10 | A2 | 1233 | 1189 | -94 | A2 | 1283 | |||
11 | A2 | 1159 | 1117 | -68 | A2 | 1185 | |||
12 | A2 | 839 | 809 | -177 | A2 | 986 | |||
13 | B1 | 3140 | 3027 | 20 | B1 | 3007 | |||
14 | B1 | 3073 | 2963 | 23 | B1 | 2940 | |||
15 | B1 | 1195 | 1152 | -73 | B1 | 1225 | |||
16 | B1 | 1147 | 1106 | -36 | B1 | 1142 | |||
17 | B1 | 771 | 744 | -92 | B1 | 836 | |||
18 | B1 | 46 | 44 | -46 | B1 | 90 | |||
19 | B2 | 3028 | 2920 | -46 | B2 | 2966 | |||
20 | B2 | 1519 | 1465 | -43 | B2 | 1508 | |||
21 | B2 | 1314 | 1267 | -191 | B2 | 1458 | |||
22 | B2 | 1264 | 1219 | -144 | B2 | 1363 | |||
23 | B2 | 1033 | 996 | -232 | B2 | 1228 | |||
24 | B2 | 943 | 910 | -26 | 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.