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 | 3148 | 3010 | -0 | A1 | 3010 | |||
2 | A1 | 3141 | 3003 | 1 | A1 | 3002 | |||
3 | A1 | 1867 | 1785 | 42 | A1 | 1743 | |||
4 | A1 | 1495 | 1429 | -8 | A1 | 1437 | |||
5 | A1 | 1453 | 1389 | -21 | A1 | 1410 | |||
6 | A1 | 1069 | 1022 | -14 | A1 | 1036 | |||
7 | A1 | 1043 | 997 | -5 | A1 | 1002 | |||
8 | A1 | 753 | 720 | -3 | A1 | 723 | |||
9 | A2 | 3217 | 3075 | 24 | A2 | 3051 | |||
10 | A2 | 1180 | 1128 | -16 | A2 | 1144 | |||
11 | A2 | 960 | 918 | -19 | A2 | 937 | |||
12 | A2 | 626 | 599 | -17 | A2 | 616 | |||
13 | B1 | 3229 | 3087 | 16 | B1 | 3071 | |||
14 | B1 | 1103 | 1054 | -18 | B1 | 1072 | |||
15 | B1 | 940 | 899 | 10 | B1 | 889 | |||
16 | B1 | 773 | 739 | -9 | B1 | 748 | |||
17 | B1 | 293 | 280 | -80 | B1 | 360 | |||
18 | B2 | 3234 | 3092 | 6 | B2 | 3086 | |||
19 | B2 | 3139 | 3001 | 2 | B2 | 2999 | |||
20 | B2 | 1460 | 1395 | 42 | B2 | 1353 | |||
21 | B2 | 1154 | 1103 | -71 | B2 | 1174 | |||
22 | B2 | 1081 | 1033 | -92 | B2 | 1125 | |||
23 | B2 | 909 | 869 | 77 | B2 | 792 | |||
24 | B2 | 355 | 340 | 50 | B2 | 290 |
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.