return to home page

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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3423 67 A' 3356  
2 A' 2946 -29 A' 2975  
3 A' 2916 -11 A' 2927  
4 A' 2901 12 A' 2889  
5 A' 2804 -20 A' 2824  
6 A' 1504 20 A' 1484  
7 A' 1476 29 A' 1447  
8 A' 1388 96 A' 1292  
9 A' 1303 30 A' 1273  
10 A' 1236 8 A' 1228  
11 A' 1207 26 A' 1181  
12 A' 1035 61 A' 974  
13 A' 971 51 A' 920  
14 A' 916 15 A' 901  
15 A' 869 -2 A' 871  
16 A' 855 23 A' 832  
17 A' 748 -41 A' 789  
18 A' 561 -18 A' 579  
19 A' 272 -27 A' 299  
20 A" 2924 -43 A" 2967  
21 A" 2907 -9 A" 2916  
22 A" 2890 11 A" 2879  
23 A" 2798 -20 A" 2818  
24 A" 1487 28 A" 1459  
25 A" 1456 44 A" 1412  
26 A" 1428 87 A" 1341  
27 A" 1314 46 A" 1268  
28 A" 1297 86 A" 1211  
29 A" 1230 27 A" 1203  
30 A" 1190 19 A" 1171  
31 A" 1118 19 A" 1099  
32 A" 1083 60 A" 1023  
33 A" 898 15 A" 883  
34 A" 846 -2 A" 848  
35 A" 618 18 A" 600  
36 A" 54 -11 A" 65  
The calculated vibrational frequencies were scaled by 0.9055

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.