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

Compare vibrational frequencies in CCCBDB for CH2CHCHCH2 (1,3-Butadiene)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3125 38 Ag 3087  
2 Ag 3042 39 Ag 3003  
3 Ag 3030 38 Ag 2992  
4 Ag 1655 25 Ag 1630  
5 Ag 1435 -3 Ag 1438  
6 Ag 1267 -13 Ag 1280  
7 Ag 1184 -12 Ag 1196  
8 Ag 864 -30 Ag 894  
9 Ag 490 -22 Ag 512  
10 Au 982 -31 Au 1013  
11 Au 862 -46 Au 908  
12 Au 496 -26 Au 522  
13 Au 129 -33 Au 162  
14 Bg 932 -44 Bg 976  
15 Bg 862 -50 Bg 912  
16 Bg 710 -60 Bg 770  
17 Bu 3125 24 Bu 3101  
18 Bu 3044 -11 Bu 3055  
19 Bu 3035 51 Bu 2984  
20 Bu 1589 -7 Bu 1596  
21 Bu 1370 -11 Bu 1381  
22 Bu 1273 -21 Bu 1294  
23 Bu 968 -22 Bu 990  
24 Bu 281 -20 Bu 301  
The calculated vibrational frequencies were scaled by 0.9454

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.