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 | 3042 | 3009 | ||||||
2 | A1 | 2943 | 2911 | 20 | A1 | 2891 | |||
3 | A1 | 1400 | 1385 | -36 | A1 | 1421 | |||
4 | A1 | 1254 | 1240 | -64 | A1 | 1304 | |||
5 | A1 | 923 | 913 | -33 | A1 | 946 | |||
6 | A1 | 665 | 657 | 7 | A1 | 650 | |||
7 | A1 | 278 | 275 | -24 | A1 | 299 | |||
8 | A2 | 3067 | 3034 | A2 | |||||
9 | A2 | 1366 | 1351 | -70 | A2 | 1421 | |||
10 | A2 | 743 | 735 | A2 | |||||
11 | A2 | 174 | 172 | A2 | |||||
12 | E | 3066 | 3032 | 66 | E | 2966 | |||
13 | E | 3044 | 3011 | 59 | E | 2952 | |||
14 | E | 2949 | 2917 | 26 | E | 2891 | |||
15 | E | 1386 | 1371 | -50 | E | 1421 | |||
16 | E | 1377 | 1362 | -59 | E | 1421 | |||
17 | E | 1230 | 1216 | -76 | E | 1292 | |||
18 | E | 914 | 904 | -42 | E | 946 | |||
19 | E | 793 | 785 | -146 | E | 931 | |||
20 | E | 720 | 712 | 8 | E | 704 | |||
21 | E | 240 | 237 | E | |||||
22 | E | 200 | 198 | -61 | E | 259 |
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.