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 | A | 3249 | 2969 | -4 | A | 2973 | |||
2 | A | 3108 | 2839 | -61 | A | 2900 | |||
3 | A | 1598 | 1460 | ||||||
4 | A | 1411 | 1289 | -98 | A | 1387 | |||
5 | A | 1216 | 1111 | -91 | A | 1202 | |||
6 | A | 1116 | 1020 | -123 | A | 1143 | |||
7 | A | 1051 | 960 | -77 | A | 1037 | |||
8 | A | 992 | 906 | -50 | A | 956 | |||
9 | A | 918 | 839 | 29 | A | 810 | |||
10 | A | 710 | 649 | -88 | A | 737 | |||
11 | A | 345 | 315 | -37 | A | 352 | |||
12 | B | 3251 | 2970 | 3 | B | 2967 | |||
13 | B | 3103 | 2835 | -59 | B | 2894 | |||
14 | B | 1582 | 1446 | -37 | B | 1483 | |||
15 | B | 1313 | 1200 | -146 | B | 1346 | |||
16 | B | 1197 | 1093 | -103 | B | 1196 | |||
17 | B | 1083 | 989 | -140 | B | 1129 | |||
18 | B | 1050 | 959 | -119 | B | 1078 | |||
19 | B | 907 | 829 | -97 | B | 926 | |||
20 | B | 656 | 600 | -98 | B | 698 | |||
21 | B | 65 | 59 | -134 | B | 193 |
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.