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

Compare vibrational frequencies in CCCBDB for CH3CH2CH2CN (Butanenitrile)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3102 125 A' 2977  
2 A' 2976 81 A' 2895  
3 A' 2964 76 A' 2888  
4 A' 2944 61 A' 2883  
5 A' 1848 -415 A' 2263  
6 A' 1517 45 A' 1472  
7 A' 1494 37 A' 1457  
8 A' 1470 32 A' 1438  
9 A' 1415 22 A' 1393  
10 A' 1365 19 A' 1346  
11 A' 1260 -74 A' 1334  
12 A' 1081 -19 A' 1100  
13 A' 1020 -33 A' 1053  
14 A' 892 -28 A' 920  
15 A' 824 -18 A' 842  
16 A' 455 -96 A' 551  
17 A' 311 -47 A' 358  
18 A' 145   A'    
19 A" 3101 115 A" 2986  
20 A" 3075 111 A" 2964  
21 A" 3058 108 A" 2950  
22 A" 1510 41 A" 1469  
23 A" 1274 7 A" 1267  
24 A" 1221 -13 A" 1234  
25 A" 1093 10 A" 1083  
26 A" 850 -21 A" 871  
27 A" 708 -56 A" 764  
28 A" 311 -59 A" 370  
29 A" 209   A"    
30 A" 84   A"    
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.