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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3176 -180 A' 3356  
2 A' 3093 118 A' 2975  
3 A' 3038 111 A' 2927  
4 A' 2992 103 A' 2889  
5 A' 2916 92 A' 2824  
6 A' 1491 7 A' 1484  
7 A' 1476 29 A' 1447  
8 A' 1340 48 A' 1292  
9 A' 1273 -0 A' 1273  
10 A' 1192 -36 A' 1228  
11 A' 1143 -38 A' 1181  
12 A' 1046 72 A' 974  
13 A' 974 54 A' 920  
14 A' 914 13 A' 901  
15 A' 874 3 A' 871  
16 A' 830 -2 A' 832  
17 A' 721 -68 A' 789  
18 A' 520 -59 A' 579  
19 A' 245 -54 A' 299  
20 A" 3086 119 A" 2967  
21 A" 3036 120 A" 2916  
22 A" 2988 109 A" 2879  
23 A" 2915 97 A" 2818  
24 A" 1480 21 A" 1459  
25 A" 1466 54 A" 1412  
26 A" 1367 26 A" 1341  
27 A" 1279 11 A" 1268  
28 A" 1248 37 A" 1211  
29 A" 1191 -12 A" 1203  
30 A" 1147 -24 A" 1171  
31 A" 1065 -34 A" 1099  
32 A" 1031 8 A" 1023  
33 A" 906 23 A" 883  
34 A" 813 -35 A" 848  
35 A" 591 -9 A" 600  
36 A" 71 6 A" 65  
The calculated vibrational frequencies were scaled by 0.883

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.