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 | 3257 | 3144 | 24 | A1 | 3120 | |||
2 | A1 | 3212 | 3100 | 16 | A1 | 3084 | |||
3 | A1 | 1408 | 1359 | -64 | A1 | 1423 | |||
4 | A1 | 1356 | 1309 | -39 | A1 | 1348 | |||
5 | A1 | 1117 | 1078 | -2 | A1 | 1080 | |||
6 | A1 | 1020 | 985 | -30 | A1 | 1015 | |||
7 | A1 | 741 | 716 | -48 | A1 | 764 | |||
8 | A1 | 447 | 432 | -25 | A1 | 457 | |||
9 | A2 | 804 | 777 | -138 | A2 | 915 | |||
10 | A2 | 589 | 569 | -126 | A2 | 695 | |||
11 | A2 | 441 | 426 | -109 | A2 | 535 | |||
12 | B1 | 759 | 733 | -138 | B1 | 871 | |||
13 | B1 | 630 | 609 | -77 | B1 | 686 | |||
14 | B1 | 372 | 359 | -36 | B1 | 395 | |||
15 | B2 | 3251 | 3139 | 19 | B2 | 3120 | |||
16 | B2 | 3192 | 3081 | 29 | B2 | 3052 | |||
17 | B2 | 1493 | 1441 | -73 | B2 | 1514 | |||
18 | B2 | 1275 | 1231 | -17 | B2 | 1248 | |||
19 | B2 | 1112 | 1073 | B2 | |||||
20 | B2 | 840 | 811 | -14 | B2 | 825 | |||
21 | B2 | 591 | 571 | -54 | B2 | 625 |
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.