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

Compare vibrational frequencies in CCCBDB for C5H8 (Spiropentane)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3011 11 A1 3000  
2 A1 1448 25 A1 1423  
3 A1 1034 -126 A1 1160 questionable assignment
4 A1 1009 -28 A1 1037  
5 A1 565 -23 A1 588  
6 A2 3098 28 A2 3070  
7 A2 1082 -92 A2 1174  
8 A2 721 -198 A2 919 questionable assignment
9 B1 3107 41 B1 3066  
10 B1 1120 -46 B1 1166  
11 B1 949 61 B1 888 questionable assignment
12 B1 268 -32 B1 300  
13 B2 3013 13 B2 3000  
14 B2 1561 40 B2 1521  
15 B2 1374 -41 B2 1415  
16 B2 975 -15 B2 990  
17 B2 857 -15 B2 872  
18 E 3120 53 E 3067  
19 E 3008 23 E 2985  
20 E 1403 -28 E 1431  
21 E 1129 -21 E 1150  
22 E 997 -52 E 1049  
23 E 854 -16 E 870  
24 E 741 -39 E 780  
25 E 253 -55 E 308  
The calculated vibrational frequencies were scaled by 0.9494

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.