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 | 3073 | 2981 | 22 | A1 | 2959 | |||
2 | A1 | 3011 | 2920 | -10 | A1 | 2930 | |||
3 | A1 | 1520 | 1475 | 2 | A1 | 1473 | |||
4 | A1 | 1463 | 1419 | -42 | A1 | 1461 | |||
5 | A1 | 1369 | 1328 | -14 | A1 | 1342 | |||
6 | A1 | 1052 | 1020 | -114 | A1 | 1134 | |||
7 | A1 | 930 | 902 | -116 | A1 | 1018 | |||
8 | A1 | 821 | 796 | -112 | A1 | 908 | |||
9 | A2 | 3045 | 2953 | -47 | A2 | 3000 | |||
10 | A2 | 1221 | 1185 | -98 | A2 | 1283 | |||
11 | A2 | 1150 | 1116 | -69 | A2 | 1185 | |||
12 | A2 | 834 | 809 | -177 | A2 | 986 | |||
13 | B1 | 3129 | 3035 | 28 | B1 | 3007 | |||
14 | B1 | 3044 | 2952 | 12 | B1 | 2940 | |||
15 | B1 | 1181 | 1146 | -79 | B1 | 1225 | |||
16 | B1 | 1134 | 1100 | -42 | B1 | 1142 | |||
17 | B1 | 760 | 737 | -99 | B1 | 836 | |||
18 | B1 | 66 | 64 | -26 | B1 | 90 | |||
19 | B2 | 2999 | 2909 | -57 | B2 | 2966 | |||
20 | B2 | 1489 | 1444 | -64 | B2 | 1508 | |||
21 | B2 | 1296 | 1257 | -201 | B2 | 1458 | |||
22 | B2 | 1255 | 1217 | -146 | B2 | 1363 | |||
23 | B2 | 1043 | 1011 | -217 | B2 | 1228 | |||
24 | B2 | 948 | 919 | -17 | 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.