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

Compare vibrational frequencies in CCCBDB for CHCCH2CH3 (1-Butyne)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3339 7 A' 3332  
2 A' 3035 47 A' 2988  
3 A' 2951   A'    
4 A' 2935   A'    
5 A' 1982 -134 A' 2116  
6 A' 1477 7 A' 1470  
7 A' 1466 20 A' 1446  
8 A' 1404 19 A' 1385  
9 A' 1336 14 A' 1322  
10 A' 1068 -2 A' 1070  
11 A' 988 -20 A' 1008  
12 A' 801 -39 A' 840  
13 A' 626 -8 A' 634  
14 A' 452 -57 A' 509  
15 A' 148 -48 A' 197  
16 A" 3045 57 A" 2988  
17 A" 3008 69 A" 2939  
18 A" 1471 9 A" 1462  
19 A" 1259 -2 A" 1261  
20 A" 1095 5 A" 1090  
21 A" 782 -0 A" 782  
22 A" 621 -9 A" 630  
23 A" 282 -62 A" 344  
24 A" 173 -40 A" 213  
The calculated vibrational frequencies were scaled by 0.9663

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.