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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 49 Ag 3087  
2 Ag 3042 39 Ag 3003  
3 Ag 3030 38 Ag 2992  
4 Ag 1627 -3 Ag 1630  
5 Ag 1423 -15 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 981 -32 Au 1013  
11 Au 841 -67 Au 908  
12 Au 493 -29 Au 522  
13 Au 128 -34 Au 162  
14 Bg 924 -52 Bg 976  
15 Bg 841 -71 Bg 912  
16 Bg 705 -65 Bg 770  
17 Bu 3136 35 Bu 3101  
18 Bu 3043 -12 Bu 3055  
19 Bu 3036 52 Bu 2984  
20 Bu 1565 -31 Bu 1596  
21 Bu 1358 -23 Bu 1381  
22 Bu 1261 -33 Bu 1294  
23 Bu 959 -31 Bu 990  
24 Bu 279 -22 Bu 301  
The calculated vibrational frequencies were scaled by 0.9406

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.