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 | 3030 | 2980 | 21 | A1 | 2959 | |||
2 | A1 | 2957 | 2909 | -21 | A1 | 2930 | |||
3 | A1 | 1528 | 1503 | 30 | A1 | 1473 | |||
4 | A1 | 1471 | 1447 | -14 | A1 | 1461 | |||
5 | A1 | 1353 | 1330 | -12 | A1 | 1342 | |||
6 | A1 | 1039 | 1022 | -112 | A1 | 1134 | |||
7 | A1 | 917 | 902 | -116 | A1 | 1018 | |||
8 | A1 | 783 | 770 | -138 | A1 | 908 | |||
9 | A2 | 2988 | 2938 | -62 | A2 | 3000 | |||
10 | A2 | 1208 | 1188 | -95 | A2 | 1283 | |||
11 | A2 | 1138 | 1119 | -66 | A2 | 1185 | |||
12 | A2 | 825 | 812 | -174 | A2 | 986 | |||
13 | B1 | 3086 | 3035 | 28 | B1 | 3007 | |||
14 | B1 | 2987 | 2937 | -3 | B1 | 2940 | |||
15 | B1 | 1164 | 1144 | -81 | B1 | 1225 | |||
16 | B1 | 1115 | 1097 | -45 | B1 | 1142 | |||
17 | B1 | 753 | 740 | -96 | B1 | 836 | |||
18 | B1 | 25 | 25 | -65 | B1 | 90 | |||
19 | B2 | 2945 | 2896 | -70 | B2 | 2966 | |||
20 | B2 | 1496 | 1472 | -36 | B2 | 1508 | |||
21 | B2 | 1276 | 1255 | -203 | B2 | 1458 | |||
22 | B2 | 1228 | 1208 | -155 | B2 | 1363 | |||
23 | B2 | 1027 | 1010 | -218 | B2 | 1228 | |||
24 | B2 | 943 | 928 | -8 | 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.