return to home page

IV.C.1. (XIII.D.1.)

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3107 89 Ag 3018  
2 A 3095 165 Ag 2930  
3 A 2947 1228 Ag 1719  
4 A 1609 185 Ag 1424  
5 A 1483 117 Ag 1366  
6 A 1469 195 Ag 1274  
7 A 1349 345 Ag 1004  
8 A 1128 443 Ag 685  
9 A 939 325 Ag 614  
10 A 933 564 Ag 369  
11 A 608 -2382 Au 2990  
12 A 475 -946 Au 1421  
13 A 302 -809 Au 1111  
14 A 290 -49 Au 339  
15 A 101        
16 A 20 -28 Au 48  
17 B 3107 129 Bg 2978  
18 B 3095 1671 Bg 1424  
19 B 2947 1838 Bg 1109  
20 B 1616 1078 Bg 538  
21 B 1484 1244 Bg 240  
22 B 1468 -1543 Bu 3011  
23 B 1348 -1578 Bu 2926  
24 B 1029 -689 Bu 1718  
25 B 993 -428 Bu 1421  
26 B 870 -483 Bu 1353  
27 B 547 -564 Bu 1111  
28 B 465 -462 Bu 927  
29 B 183 -351 Bu 534  
30 B 68 -182 Bu 250  
The calculated vibrational frequencies were scaled by 0.8924

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.