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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3333 -23 A' 3356  
2 A' 3039 64 A' 2975  
3 A' 2987 60 A' 2927  
4 A' 2973 84 A' 2889  
5 A' 2781 -43 A' 2824  
6 A' 1486 2 A' 1484  
7 A' 1460 13 A' 1447  
8 A' 1341 49 A' 1292  
9 A' 1277 4 A' 1273  
10 A' 1194 -34 A' 1228  
11 A' 1182 1 A' 1181  
12 A' 1050 76 A' 974  
13 A' 993 73 A' 920  
14 A' 929 28 A' 901  
15 A' 887 16 A' 871  
16 A' 809 -23 A' 832  
17 A' 695 -94 A' 789  
18 A' 531 -48 A' 579  
19 A' 287 -12 A' 299  
20 A" 3018 51 A" 2967  
21 A" 2978 62 A" 2916  
22 A" 2968 89 A" 2879  
23 A" 2774 -44 A" 2818  
24 A" 1465 6 A" 1459  
25 A" 1440 28 A" 1412  
26 A" 1386 45 A" 1341  
27 A" 1286 18 A" 1268  
28 A" 1265 54 A" 1211  
29 A" 1212 9 A" 1203  
30 A" 1145 -26 A" 1171  
31 A" 1103 4 A" 1099  
32 A" 1072 49 A" 1023  
33 A" 914 31 A" 883  
34 A" 856 8 A" 848  
35 A" 622 22 A" 600  
36 A" 23 -42 A" 65  
The calculated vibrational frequencies were scaled by 0.982

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.