return to home page

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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3427 71 A' 3356  
2 A' 2948 -27 A' 2975  
3 A' 2925 -2 A' 2927  
4 A' 2908 19 A' 2889  
5 A' 2807 -17 A' 2824  
6 A' 1514 30 A' 1484  
7 A' 1487 40 A' 1447  
8 A' 1393 101 A' 1292  
9 A' 1311 38 A' 1273  
10 A' 1243 15 A' 1228  
11 A' 1217 36 A' 1181  
12 A' 1038 64 A' 974  
13 A' 977 57 A' 920  
14 A' 920 19 A' 901  
15 A' 875 4 A' 871  
16 A' 861 29 A' 832  
17 A' 754 -35 A' 789  
18 A' 565 -14 A' 579  
19 A' 277 -22 A' 299  
20 A" 2928 -39 A" 2967  
21 A" 2915 -1 A" 2916  
22 A" 2895 16 A" 2879  
23 A" 2800 -18 A" 2818  
24 A" 1498 39 A" 1459  
25 A" 1466 54 A" 1412  
26 A" 1442 101 A" 1341  
27 A" 1322 54 A" 1268  
28 A" 1305 94 A" 1211  
29 A" 1239 36 A" 1203  
30 A" 1197 26 A" 1171  
31 A" 1122 23 A" 1099  
32 A" 1087 64 A" 1023  
33 A" 901 18 A" 883  
34 A" 851 3 A" 848  
35 A" 620 20 A" 600  
36 A" 51 -14 A" 65  
The calculated vibrational frequencies were scaled by 0.9044

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.