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

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

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 47 Ag 3087  
2 Ag 3040 37 Ag 3003  
3 Ag 3028 36 Ag 2992  
4 Ag 1628 -2 Ag 1630  
5 Ag 1424 -14 Ag 1438  
6 Ag 1256 -24 Ag 1280  
7 Ag 1180 -16 Ag 1196  
8 Ag 865 -29 Ag 894  
9 Ag 488 -24 Ag 512  
10 Au 983 -30 Au 1013  
11 Au 844 -64 Au 908  
12 Au 495 -27 Au 522  
13 Au 131 -31 Au 162  
14 Bg 926 -50 Bg 976  
15 Bg 844 -68 Bg 912  
16 Bg 707 -63 Bg 770  
17 Bu 3134 33 Bu 3101  
18 Bu 3041 -14 Bu 3055  
19 Bu 3033 49 Bu 2984  
20 Bu 1566 -30 Bu 1596  
21 Bu 1358 -23 Bu 1381  
22 Bu 1261 -33 Bu 1294  
23 Bu 960 -30 Bu 990  
24 Bu 279 -22 Bu 301  
The calculated vibrational frequencies were scaled by 0.9392

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.