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 | 3083 | 2990 | 31 | A1 | 2959 | |||
2 | A1 | 3056 | 2964 | 34 | A1 | 2930 | |||
3 | A1 | 1607 | 1558 | 85 | A1 | 1473 | |||
4 | A1 | 1548 | 1501 | 40 | A1 | 1461 | |||
5 | A1 | 1364 | 1323 | -19 | A1 | 1342 | |||
6 | A1 | 970 | 940 | -194 | A1 | 1134 | |||
7 | A1 | 820 | 795 | -223 | A1 | 1018 | |||
8 | A1 | 776 | 752 | -156 | A1 | 908 | |||
9 | A2 | 3104 | 3010 | 10 | A2 | 3000 | |||
10 | A2 | 1272 | 1233 | -50 | A2 | 1283 | |||
11 | A2 | 1130 | 1096 | -89 | A2 | 1185 | |||
12 | A2 | 876 | 850 | -136 | A2 | 986 | |||
13 | B1 | 3145 | 3050 | 43 | B1 | 3007 | |||
14 | B1 | 3102 | 3008 | 68 | B1 | 2940 | |||
15 | B1 | 1210 | 1173 | -52 | B1 | 1225 | |||
16 | B1 | 1091 | 1058 | -84 | B1 | 1142 | |||
17 | B1 | 770 | 746 | -90 | B1 | 836 | |||
18 | B1 | 35 | 34 | -56 | B1 | 90 | |||
19 | B2 | 3049 | 2957 | -9 | B2 | 2966 | |||
20 | B2 | 1579 | 1532 | 24 | B2 | 1508 | |||
21 | B2 | 1304 | 1264 | -194 | B2 | 1458 | |||
22 | B2 | 1286 | 1247 | -116 | B2 | 1363 | |||
23 | B2 | 944 | 916 | -312 | B2 | 1228 | |||
24 | B2 | 886 | 859 | -77 | 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.