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 | 3141 | 3078 | 88 | A | 2990 | |||
2 | A | 3119 | 3056 | 73 | A | 2983 | |||
3 | A | 3010 | 2949 | 36 | A | 2913 | |||
4 | A | 1450 | 1421 | -5 | A | 1426 | |||
5 | A | 1440 | 1411 | -8 | A | 1419 | |||
6 | A | 1342 | 1315 | 4 | A | 1311 | |||
7 | A | 971 | 951 | -4 | A | 955 | |||
8 | A | 962 | 942 | -7 | A | 949 | |||
9 | A | 674 | 660 | -34 | A | 694 | |||
10 | A | 443 | 434 | -75 | A | 509 | |||
11 | A | 196 | 192 | -48 | A | 240 | |||
12 | A | 139 | 136 | 2 | A | 134 | |||
13 | A | 77 | 76 | -41 | A | 117 | |||
14 | B | 3142 | 3079 | 89 | B | 2990 | |||
15 | B | 3123 | 3059 | 76 | B | 2983 | |||
16 | B | 3011 | 2950 | 35 | B | 2915 | |||
17 | B | 1456 | 1426 | -4 | B | 1430 | |||
18 | B | 1432 | 1403 | -12 | B | 1415 | |||
19 | B | 1333 | 1306 | 2 | B | 1303 | |||
20 | B | 970 | 950 | -5 | B | 955 | |||
21 | B | 964 | 944 | -5 | B | 949 | |||
22 | B | 674 | 660 | -31 | B | 691 | |||
23 | B | 231 | 226 | -48 | B | 274 | |||
24 | B | 150 | 147 | 13 | B | 134 |
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.