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 | 3012 | 2981 | 22 | A1 | 2959 | |||
2 | A1 | 2948 | 2918 | -12 | A1 | 2930 | |||
3 | A1 | 1512 | 1496 | 23 | A1 | 1473 | |||
4 | A1 | 1458 | 1442 | -19 | A1 | 1461 | |||
5 | A1 | 1348 | 1334 | -8 | A1 | 1342 | |||
6 | A1 | 1033 | 1022 | -112 | A1 | 1134 | |||
7 | A1 | 908 | 899 | -119 | A1 | 1018 | |||
8 | A1 | 788 | 780 | -128 | A1 | 908 | |||
9 | A2 | 2980 | 2949 | -51 | A2 | 3000 | |||
10 | A2 | 1212 | 1200 | -83 | A2 | 1283 | |||
11 | A2 | 1138 | 1126 | -59 | A2 | 1185 | |||
12 | A2 | 827 | 818 | -168 | A2 | 986 | |||
13 | B1 | 3067 | 3035 | 28 | B1 | 3007 | |||
14 | B1 | 2978 | 2947 | 7 | B1 | 2940 | |||
15 | B1 | 1164 | 1152 | -73 | B1 | 1225 | |||
16 | B1 | 1118 | 1107 | -35 | B1 | 1142 | |||
17 | B1 | 750 | 743 | -93 | B1 | 836 | |||
18 | B1 | 62 | 62 | -28 | B1 | 90 | |||
19 | B2 | 2937 | 2906 | -60 | B2 | 2966 | |||
20 | B2 | 1482 | 1466 | -42 | B2 | 1508 | |||
21 | B2 | 1278 | 1265 | -193 | B2 | 1458 | |||
22 | B2 | 1229 | 1216 | -147 | B2 | 1363 | |||
23 | B2 | 1010 | 999 | -229 | B2 | 1228 | |||
24 | B2 | 940 | 930 | -6 | 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.