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 | 3124 | 2957 | -2 | A1 | 2959 | |||
2 | A1 | 3080 | 2916 | -14 | A1 | 2930 | |||
3 | A1 | 1604 | 1518 | 45 | A1 | 1473 | |||
4 | A1 | 1548 | 1465 | 4 | A1 | 1461 | |||
5 | A1 | 1421 | 1345 | 3 | A1 | 1342 | |||
6 | A1 | 1086 | 1028 | -106 | A1 | 1134 | |||
7 | A1 | 971 | 919 | -99 | A1 | 1018 | |||
8 | A1 | 831 | 786 | -122 | A1 | 908 | |||
9 | A2 | 3123 | 2956 | -44 | A2 | 3000 | |||
10 | A2 | 1264 | 1197 | -86 | A2 | 1283 | |||
11 | A2 | 1189 | 1126 | -59 | A2 | 1185 | |||
12 | A2 | 865 | 819 | -167 | A2 | 986 | |||
13 | B1 | 3181 | 3011 | 4 | B1 | 3007 | |||
14 | B1 | 3122 | 2955 | 15 | B1 | 2940 | |||
15 | B1 | 1230 | 1164 | -61 | B1 | 1225 | |||
16 | B1 | 1178 | 1115 | -27 | B1 | 1142 | |||
17 | B1 | 791 | 748 | -88 | B1 | 836 | |||
18 | B1 | 44i | 41i | -131 | B1 | 90 | |||
19 | B2 | 3072 | 2908 | -58 | B2 | 2966 | |||
20 | B2 | 1575 | 1491 | -17 | B2 | 1508 | |||
21 | B2 | 1345 | 1273 | -185 | B2 | 1458 | |||
22 | B2 | 1302 | 1232 | -131 | B2 | 1363 | |||
23 | B2 | 1094 | 1035 | -193 | B2 | 1228 | |||
24 | B2 | 982 | 929 | -7 | 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.