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 | 3259 | 3105 | 11 | A1 | 3094 | |||
2 | A1 | 3232 | 3079 | 8 | A1 | 3071 | |||
3 | A1 | 2060 | 1963 | 103 | A1 | 1860 | |||
4 | A1 | 1506 | 1435 | 20 | A1 | 1415 | |||
5 | A1 | 1328 | 1265 | -6 | A1 | 1271 | |||
6 | A1 | 1179 | 1123 | 68 | A1 | 1055 | |||
7 | A1 | 1089 | 1037 | 27 | A1 | 1010 | |||
8 | A1 | 1013 | 965 | -17 | A1 | 982 | |||
9 | A1 | 624 | 595 | -5 | A1 | 600 | |||
10 | A2 | 984 | 938 | A2 | |||||
11 | A2 | 875 | 833 | A2 | |||||
12 | A2 | 602 | 573 | A2 | |||||
13 | A2 | 443 | 422 | A2 | |||||
14 | B1 | 936 | 892 | 54 | B1 | 838 | |||
15 | B1 | 752 | 716 | -21 | B1 | 737 | |||
16 | B1 | 392 | 374 | -14 | B1 | 388 | |||
17 | B2 | 3256 | 3101 | 15 | B2 | 3086 | |||
18 | B2 | 3217 | 3064 | 15 | B2 | 3049 | |||
19 | B2 | 1508 | 1437 | -14 | B2 | 1451 | |||
20 | B2 | 1449 | 1380 | -14 | B2 | 1394 | |||
21 | B2 | 1278 | 1217 | -90 | B2 | 1307 | |||
22 | B2 | 1125 | 1071 | -23 | B2 | 1094 | |||
23 | B2 | 844 | 804 | -45 | B2 | 849 | |||
24 | B2 | 393 | 374 | -98 | B2 | 472 |
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.