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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3417 61 A' 3356  
2 A' 3043 68 A' 2975  
3 A' 3002 75 A' 2927  
4 A' 2988 99 A' 2889  
5 A' 2838 14 A' 2824  
6 A' 1456 -28 A' 1484  
7 A' 1431 -16 A' 1447  
8 A' 1319 27 A' 1292  
9 A' 1255 -18 A' 1273  
10 A' 1187 -41 A' 1228  
11 A' 1168 -13 A' 1181  
12 A' 1038 64 A' 974  
13 A' 971 51 A' 920  
14 A' 918 17 A' 901  
15 A' 887 16 A' 871  
16 A' 844 12 A' 832  
17 A' 738 -51 A' 789  
18 A' 558 -21 A' 579  
19 A' 294 -5 A' 299  
20 A" 3023 56 A" 2967  
21 A" 2997 81 A" 2916  
22 A" 2980 101 A" 2879  
23 A" 2835 17 A" 2818  
24 A" 1436 -23 A" 1459  
25 A" 1415 3 A" 1412  
26 A" 1368 27 A" 1341  
27 A" 1260 -8 A" 1268  
28 A" 1236 25 A" 1211  
29 A" 1188 -15 A" 1203  
30 A" 1144 -27 A" 1171  
31 A" 1093 -6 A" 1099  
32 A" 1061 38 A" 1023  
33 A" 912 29 A" 883  
34 A" 841 -7 A" 848  
35 A" 616 16 A" 600  
36 A" 95 30 A" 65  
The calculated vibrational frequencies were scaled by 0.9939

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.