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 | 3096 | 3011 | 52 | A1 | 2959 | |||
2 | A1 | 3075 | 2990 | 60 | A1 | 2930 | |||
3 | A1 | 1613 | 1569 | 96 | A1 | 1473 | |||
4 | A1 | 1554 | 1511 | 50 | A1 | 1461 | |||
5 | A1 | 1376 | 1338 | -4 | A1 | 1342 | |||
6 | A1 | 992 | 964 | -170 | A1 | 1134 | |||
7 | A1 | 853 | 830 | -188 | A1 | 1018 | |||
8 | A1 | 804 | 782 | -126 | A1 | 908 | |||
9 | A2 | 3121 | 3034 | 34 | A2 | 3000 | |||
10 | A2 | 1276 | 1241 | -42 | A2 | 1283 | |||
11 | A2 | 1144 | 1113 | -72 | A2 | 1185 | |||
12 | A2 | 880 | 856 | -130 | A2 | 986 | |||
13 | B1 | 3156 | 3069 | 62 | B1 | 3007 | |||
14 | B1 | 3118 | 3032 | 92 | B1 | 2940 | |||
15 | B1 | 1221 | 1187 | -38 | B1 | 1225 | |||
16 | B1 | 1110 | 1079 | -63 | B1 | 1142 | |||
17 | B1 | 775 | 754 | -82 | B1 | 836 | |||
18 | B1 | 76 | 74 | -15 | B1 | 90 | |||
19 | B2 | 3068 | 2983 | 17 | B2 | 2966 | |||
20 | B2 | 1587 | 1543 | 35 | B2 | 1508 | |||
21 | B2 | 1319 | 1282 | -176 | B2 | 1458 | |||
22 | B2 | 1295 | 1259 | -104 | B2 | 1363 | |||
23 | B2 | 983 | 956 | -272 | B2 | 1228 | |||
24 | B2 | 902 | 877 | -59 | 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.