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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3121 34 Ag 3087  
2 Ag 3022 19 Ag 3003  
3 Ag 3007 15 Ag 2992  
4 Ag 1615 -15 Ag 1630  
5 Ag 1458 20 Ag 1438  
6 Ag 1286 6 Ag 1280  
7 Ag 1202 6 Ag 1196  
8 Ag 866 -28 Ag 894  
9 Ag 496 -16 Ag 512  
10 Au 959 -54 Au 1013  
11 Au 792 -116 Au 908  
12 Au 468 -54 Au 522  
13 Au 129 -33 Au 162  
14 Bg 913 -63 Bg 976  
15 Bg 794 -118 Bg 912  
16 Bg 653 -117 Bg 770  
17 Bu 3122 21 Bu 3101  
18 Bu 3026 -29 Bu 3055  
19 Bu 3010 26 Bu 2984  
20 Bu 1558 -38 Bu 1596  
21 Bu 1380 -1 Bu 1381  
22 Bu 1298 4 Bu 1294  
23 Bu 987 -3 Bu 990  
24 Bu 284 -17 Bu 301  
The calculated vibrational frequencies were scaled by 0.976

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.