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 | 3088 | 2981 | 22 | A1 | 2959 | |||
2 | A1 | 3072 | 2966 | 36 | A1 | 2930 | |||
3 | A1 | 1562 | 1508 | 35 | A1 | 1473 | |||
4 | A1 | 1531 | 1477 | 16 | A1 | 1461 | |||
5 | A1 | 1365 | 1318 | -24 | A1 | 1342 | |||
6 | A1 | 999 | 964 | -170 | A1 | 1134 | |||
7 | A1 | 820 | 791 | -227 | A1 | 1018 | |||
8 | A1 | 755 | 728 | -180 | A1 | 908 | |||
9 | A2 | 3151 | 3042 | 42 | A2 | 3000 | |||
10 | A2 | 1256 | 1213 | -70 | A2 | 1283 | |||
11 | A2 | 1105 | 1067 | -118 | A2 | 1185 | |||
12 | A2 | 874 | 844 | -142 | A2 | 986 | |||
13 | B1 | 3171 | 3061 | 54 | B1 | 3007 | |||
14 | B1 | 3142 | 3033 | 93 | B1 | 2940 | |||
15 | B1 | 1212 | 1170 | -55 | B1 | 1225 | |||
16 | B1 | 1089 | 1051 | -91 | B1 | 1142 | |||
17 | B1 | 801 | 773 | -63 | B1 | 836 | |||
18 | B1 | 38 | 37 | -53 | B1 | 90 | |||
19 | B2 | 3071 | 2965 | -1 | B2 | 2966 | |||
20 | B2 | 1540 | 1487 | -21 | B2 | 1508 | |||
21 | B2 | 1309 | 1264 | -194 | B2 | 1458 | |||
22 | B2 | 1299 | 1254 | -109 | B2 | 1363 | |||
23 | B2 | 968 | 935 | -293 | B2 | 1228 | |||
24 | B2 | 895 | 863 | -73 | 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.