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

Compare vibrational frequencies in CCCBDB for C5H8 (Spiropentane)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3015 15 A1 3000  
2 A1 1434 11 A1 1423  
3 A1 1024 -136 A1 1160 questionable assignment
4 A1 997 -40 A1 1037  
5 A1 561 -27 A1 588  
6 A2 3077 7 A2 3070  
7 A2 1074 -100 A2 1174  
8 A2 712 -207 A2 919 questionable assignment
9 B1 3086 20 B1 3066  
10 B1 1110 -56 B1 1166  
11 B1 940 52 B1 888 questionable assignment
12 B1 264 -36 B1 300  
13 B2 3014 14 B2 3000  
14 B2 1534 13 B2 1521  
15 B2 1359 -56 B2 1415  
16 B2 954 -36 B2 990  
17 B2 846 -26 B2 872  
18 E 3103 36 E 3067  
19 E 3010 25 E 2985  
20 E 1393 -38 E 1431  
21 E 1115 -35 E 1150  
22 E 1005 -44 E 1049  
23 E 838 -32 E 870  
24 E 729 -51 E 780  
25 E 251 -57 E 308  
The calculated vibrational frequencies were scaled by 0.9657

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.