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' | 3297 | 3124 | 8 | A' | 3116 | |||
2 | A' | 3292 | 3119 | 17 | A' | 3102 | |||
3 | A' | 3206 | 3037 | -13 | A' | 3050 | |||
4 | A' | 3199 | 3031 | 1 | A' | 3030 | |||
5 | A' | 3191 | 3024 | 7 | A' | 3017 | |||
6 | A' | 1732 | 1642 | 7 | A' | 1635 | |||
7 | A' | 1671 | 1583 | -4 | A' | 1587 | |||
8 | A' | 1488 | 1410 | -0 | A' | 1410 | |||
9 | A' | 1440 | 1365 | -5 | A' | 1370 | |||
10 | A' | 1342 | 1271 | -19 | A' | 1290 | |||
11 | A' | 1269 | 1202 | -18 | A' | 1220 | |||
12 | A' | 1058 | 1002 | -23 | A' | 1025 | |||
13 | A' | 919 | 871 | -13 | A' | 884 | |||
14 | A' | 649 | 615 | -20 | A' | 635 | |||
15 | A' | 532 | 504 | -11 | A' | 515 | |||
16 | A' | 395 | 375 | -13 | A' | 388 | |||
17 | A' | 250 | 237 | -23 | A' | 260 | |||
18 | A" | 976 | 925 | -52 | A" | 977 | |||
19 | A" | 831 | 787 | -144 | A" | 931 | |||
20 | A" | 805 | 763 | -163 | A" | 926 | |||
21 | A" | 694 | 658 | -78 | A" | 736 | |||
22 | A" | 598 | 567 | A" | |||||
23 | A" | 380 | 360 | -47 | A" | 407 | |||
24 | A" | 82 | 78 | -66 | A" | 144 |
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.