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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3324 -32 A' 3356  
2 A' 3033 58 A' 2975  
3 A' 2988 61 A' 2927  
4 A' 2974 85 A' 2889  
5 A' 2830 6 A' 2824  
6 A' 1513 29 A' 1484  
7 A' 1485 38 A' 1447  
8 A' 1354 62 A' 1292  
9 A' 1291 18 A' 1273  
10 A' 1199 -29 A' 1228  
11 A' 1196 15 A' 1181  
12 A' 1036 62 A' 974  
13 A' 982 62 A' 920  
14 A' 905 4 A' 901  
15 A' 859 -12 A' 871  
16 A' 808 -24 A' 832  
17 A' 706 -83 A' 789  
18 A' 528 -51 A' 579  
19 A' 273 -26 A' 299  
20 A" 3012 45 A" 2967  
21 A" 2980 64 A" 2916  
22 A" 2967 88 A" 2879  
23 A" 2824 6 A" 2818  
24 A" 1494 35 A" 1459  
25 A" 1466 54 A" 1412  
26 A" 1399 58 A" 1341  
27 A" 1306 38 A" 1268  
28 A" 1280 69 A" 1211  
29 A" 1226 23 A" 1203  
30 A" 1164 -7 A" 1171  
31 A" 1083 -16 A" 1099  
32 A" 1063 40 A" 1023  
33 A" 891 8 A" 883  
34 A" 852 4 A" 848  
35 A" 622 22 A" 600  
36 A" 29 -36 A" 65  
The calculated vibrational frequencies were scaled by 0.9594

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.