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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3413 57 A' 3356  
2 A' 2961 -14 A' 2975  
3 A' 2933 6 A' 2927  
4 A' 2916 27 A' 2889  
5 A' 2813 -11 A' 2824  
6 A' 1489 5 A' 1484  
7 A' 1460 13 A' 1447  
8 A' 1381 89 A' 1292  
9 A' 1300 27 A' 1273  
10 A' 1233 5 A' 1228  
11 A' 1203 22 A' 1181  
12 A' 1038 64 A' 974  
13 A' 972 52 A' 920  
14 A' 921 20 A' 901  
15 A' 879 8 A' 871  
16 A' 865 33 A' 832  
17 A' 750 -39 A' 789  
18 A' 566 -13 A' 579  
19 A' 280 -19 A' 299  
20 A" 2941 -26 A" 2967  
21 A" 2926 10 A" 2916  
22 A" 2903 24 A" 2879  
23 A" 2806 -12 A" 2818  
24 A" 1472 13 A" 1459  
25 A" 1438 26 A" 1412  
26 A" 1425 84 A" 1341  
27 A" 1311 43 A" 1268  
28 A" 1290 79 A" 1211  
29 A" 1224 21 A" 1203  
30 A" 1186 15 A" 1171  
31 A" 1119 20 A" 1099  
32 A" 1083 60 A" 1023  
33 A" 904 21 A" 883  
34 A" 846 -2 A" 848  
35 A" 621 21 A" 600  
36 A" 53 -12 A" 65  
The calculated vibrational frequencies were scaled by 0.908

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.