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 | 3082 | 2991 | 32 | A1 | 2959 | |||
2 | A1 | 3031 | 2942 | 12 | A1 | 2930 | |||
3 | A1 | 1527 | 1481 | 8 | A1 | 1473 | |||
4 | A1 | 1481 | 1437 | -24 | A1 | 1461 | |||
5 | A1 | 1353 | 1313 | -29 | A1 | 1342 | |||
6 | A1 | 1042 | 1011 | -123 | A1 | 1134 | |||
7 | A1 | 918 | 891 | -127 | A1 | 1018 | |||
8 | A1 | 809 | 785 | -123 | A1 | 908 | |||
9 | A2 | 3072 | 2981 | -19 | A2 | 3000 | |||
10 | A2 | 1222 | 1186 | -97 | A2 | 1283 | |||
11 | A2 | 1147 | 1113 | -72 | A2 | 1185 | |||
12 | A2 | 832 | 807 | -179 | A2 | 986 | |||
13 | B1 | 3139 | 3046 | 39 | B1 | 3007 | |||
14 | B1 | 3070 | 2979 | 39 | B1 | 2940 | |||
15 | B1 | 1184 | 1149 | -76 | B1 | 1225 | |||
16 | B1 | 1135 | 1102 | -40 | B1 | 1142 | |||
17 | B1 | 764 | 741 | -95 | B1 | 836 | |||
18 | B1 | 60 | 58 | -32 | B1 | 90 | |||
19 | B2 | 3023 | 2933 | -33 | B2 | 2966 | |||
20 | B2 | 1500 | 1455 | -53 | B2 | 1508 | |||
21 | B2 | 1291 | 1253 | -205 | B2 | 1458 | |||
22 | B2 | 1242 | 1205 | -158 | B2 | 1363 | |||
23 | B2 | 1021 | 991 | -237 | B2 | 1228 | |||
24 | B2 | 942 | 914 | -22 | 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.