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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3422 66 A' 3356  
2 A' 3014 39 A' 2975  
3 A' 2979 52 A' 2927  
4 A' 2962 73 A' 2889  
5 A' 2812 -12 A' 2824  
6 A' 1513 29 A' 1484  
7 A' 1492 45 A' 1447  
8 A' 1365 73 A' 1292  
9 A' 1287 14 A' 1273  
10 A' 1206 -22 A' 1228  
11 A' 1194 13 A' 1181  
12 A' 1043 69 A' 974  
13 A' 976 56 A' 920  
14 A' 913 12 A' 901  
15 A' 866 -5 A' 871  
16 A' 808 -24 A' 832  
17 A' 710 -79 A' 789  
18 A' 524 -55 A' 579  
19 A' 252 -47 A' 299  
20 A" 2993 26 A" 2967  
21 A" 2972 56 A" 2916  
22 A" 2953 74 A" 2879  
23 A" 2804 -14 A" 2818  
24 A" 1499 40 A" 1459  
25 A" 1478 66 A" 1412  
26 A" 1418 77 A" 1341  
27 A" 1315 47 A" 1268  
28 A" 1281 70 A" 1211  
29 A" 1227 24 A" 1203  
30 A" 1173 2 A" 1171  
31 A" 1113 14 A" 1099  
32 A" 1087 64 A" 1023  
33 A" 906 23 A" 883  
34 A" 860 12 A" 848  
35 A" 634 34 A" 600  
36 A" 47 -18 A" 65  
The calculated vibrational frequencies were scaled by 0.962

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.