return to home page

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

Compare vibrational frequencies in CCCBDB for CHOCHCHCH3 (2-Butenal)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3109 51 A' 3058  
2 A' 3076 81 A' 2995  
3 A' 3050 87 A' 2963  
4 A' 2942 4 A' 2938  
5 A' 2823 18 A' 2805  
6 A' 1628 -92 A' 1720  
7 A' 1601 -48 A' 1649  
8 A' 1488 33 A' 1455  
9 A' 1395 4 A' 1391  
10 A' 1317 -58 A' 1375  
11 A' 1253 -51 A' 1304  
12 A' 1212 -41 A' 1253  
13 A' 1076 -71 A' 1147  
14 A' 995 -79 A' 1074  
15 A' 896 -77 A' 973  
16 A' 473 -66 A' 539  
17 A' 415 -49 A' 464  
18 A' 180 -50 A' 230  
19 A" 3071 91 A" 2980  
20 A" 1484 29 A" 1455  
21 A" 1025 -17 A" 1042  
22 A" 970 -3 A" 973  
23 A" 871 -57 A" 928  
24 A" 713 -67 A" 780  
25 A" 248 -47 A" 295  
26 A" 158 -15 A" 173  
27 A" 109 -13 A" 122  
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.