return to home page 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

Compare vibrational frequencies in CCCBDB for C4H6O2 (2,3-Butanedione)

HF/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3316 3011   -7 Ag   3018  
2 Ag 3203 2909   -21 Ag   2930  
3 Ag 2030 1843   124 Ag   1719  
4 Ag 1557 1413   -11 Ag   1424  
5 Ag 1526 1386   20 Ag   1366  
6 Ag 1415 1285   11 Ag   1274  
7 Ag 1102 1001   -3 Ag   1004  
8 Ag 752 683   -2 Ag   685  
9 Ag 578 525   -89 Ag   614  
10 Ag 390 354   -15 Ag   369  
11 Au 3280 2978   -12 Au   2990  
12 Au 1564 1420   -1 Au   1421  
13 Au 1051 955   -156 Au   1111  
14 Au 394 358   19 Au   339  
15 Au 141 128           
16 Au 64 58   10 Au   48  
17 Bg 3280 2978   -0 Bg   2978  
18 Bg 1568 1424   -0 Bg   1424  
19 Bg 1176 1068   -41 Bg   1109  
20 Bg 683 621   83 Bg   538  
21 Bg 140 127   -113 Bg   240  
22 Bu 3316 3011   0 Bu   3011  
23 Bu 3203 2908   -18 Bu   2926  
24 Bu 2003 1819   101 Bu   1718  
25 Bu 1556 1413   -8 Bu   1421  
26 Bu 1505 1367   14 Bu   1353  
27 Bu 1227 1114   3 Bu   1111  
28 Bu 989 898   -29 Bu   927  
29 Bu 586 532   -2 Bu   534  
30 Bu 260 236   -14 Bu   250  
The calculated vibrational frequencies were scaled by 0.908

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.