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

Compare vibrational frequencies in CCCBDB for C4H5N (Cyclopropanecarbonitrile)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3154 34 A' 3120  
2 A' 3058 6 A' 3052  
3 A' 3021 -23 A' 3044  
4 A' 1850 -414 A' 2264  
5 A' 1452 -16 A' 1468  
6 A' 1312 -32 A' 1344  
7 A' 1156 -39 A' 1195  
8 A' 1101 -24 A' 1125  
9 A' 1064 15 A' 1049  
10 A' 931 -10 A' 941  
11 A' 749 -59 A' 808  
12 A' 704 -32 A' 736  
13 A' 454 -73 A' 527  
14 A' 182 -40 A' 222  
15 A" 3151 57 A" 3094  
16 A" 3013 -27 A" 3040  
17 A" 1419 -23 A" 1442  
18 A" 1153 -27 A" 1180  
19 A" 1100 30 A" 1070  
20 A" 1084 -4 A" 1088  
21 A" 942 62 A" 880  
22 A" 798 -23 A" 821  
23 A" 467 -76 A" 543  
24 A" 183 -39 A" 222  
The calculated vibrational frequencies were scaled by 0.8719

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.