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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3388 32 A' 3356  
2 A' 3016 41 A' 2975  
3 A' 2986 59 A' 2927  
4 A' 2969 80 A' 2889  
5 A' 2845 21 A' 2824  
6 A' 1470 -14 A' 1484  
7 A' 1447 0 A' 1447  
8 A' 1332 40 A' 1292  
9 A' 1264 -9 A' 1273  
10 A' 1199 -29 A' 1228  
11 A' 1177 -4 A' 1181  
12 A' 1035 61 A' 974  
13 A' 969 49 A' 920  
14 A' 918 17 A' 901  
15 A' 883 12 A' 871  
16 A' 852 20 A' 832  
17 A' 735 -54 A' 789  
18 A' 552 -27 A' 579  
19 A' 303 4 A' 299  
20 A" 2997 30 A" 2967  
21 A" 2981 65 A" 2916  
22 A" 2959 80 A" 2879  
23 A" 2845 27 A" 2818  
24 A" 1452 -7 A" 1459  
25 A" 1428 16 A" 1412  
26 A" 1368 27 A" 1341  
27 A" 1268 -0 A" 1268  
28 A" 1249 38 A" 1211  
29 A" 1195 -8 A" 1203  
30 A" 1153 -18 A" 1171  
31 A" 1094 -5 A" 1099  
32 A" 1058 35 A" 1023  
33 A" 910 27 A" 883  
34 A" 836 -12 A" 848  
35 A" 593 -7 A" 600  
36 A" 49 -16 A" 65  
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.