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 | 3071 | 2956 | -3 | A1 | 2959 | |||
2 | A1 | 3027 | 2914 | -16 | A1 | 2930 | |||
3 | A1 | 1570 | 1511 | 38 | A1 | 1473 | |||
4 | A1 | 1518 | 1462 | 1 | A1 | 1461 | |||
5 | A1 | 1399 | 1347 | 5 | A1 | 1342 | |||
6 | A1 | 1060 | 1020 | -114 | A1 | 1134 | |||
7 | A1 | 943 | 907 | -111 | A1 | 1018 | |||
8 | A1 | 821 | 791 | -117 | A1 | 908 | |||
9 | A2 | 3070 | 2955 | -45 | A2 | 3000 | |||
10 | A2 | 1246 | 1199 | -84 | A2 | 1283 | |||
11 | A2 | 1176 | 1132 | -53 | A2 | 1185 | |||
12 | A2 | 846 | 814 | -172 | A2 | 986 | |||
13 | B1 | 3130 | 3013 | 6 | B1 | 3007 | |||
14 | B1 | 3068 | 2953 | 13 | B1 | 2940 | |||
15 | B1 | 1207 | 1162 | -63 | B1 | 1225 | |||
16 | B1 | 1161 | 1118 | -24 | B1 | 1142 | |||
17 | B1 | 769 | 740 | -96 | B1 | 836 | |||
18 | B1 | 37i | 36i | -126 | B1 | 90 | |||
19 | B2 | 3019 | 2906 | -60 | B2 | 2966 | |||
20 | B2 | 1541 | 1484 | -24 | B2 | 1508 | |||
21 | B2 | 1324 | 1274 | -184 | B2 | 1458 | |||
22 | B2 | 1269 | 1221 | -142 | B2 | 1363 | |||
23 | B2 | 1055 | 1016 | -212 | B2 | 1228 | |||
24 | B2 | 958 | 922 | -14 | 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.