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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3370 14 A' 3356  
2 A' 2996 21 A' 2975  
3 A' 2966 39 A' 2927  
4 A' 2939 50 A' 2889  
5 A' 2817 -7 A' 2824  
6 A' 1517 33 A' 1484  
7 A' 1499 52 A' 1447  
8 A' 1366 74 A' 1292  
9 A' 1293 20 A' 1273  
10 A' 1202 -26 A' 1228  
11 A' 1189 8 A' 1181  
12 A' 1044 70 A' 974  
13 A' 975 55 A' 920  
14 A' 902 1 A' 901  
15 A' 860 -11 A' 871  
16 A' 814 -18 A' 832  
17 A' 727 -62 A' 789  
18 A' 538 -41 A' 579  
19 A' 251 -48 A' 299  
20 A" 2976 9 A" 2967  
21 A" 2960 44 A" 2916  
22 A" 2928 49 A" 2879  
23 A" 2814 -4 A" 2818  
24 A" 1504 45 A" 1459  
25 A" 1484 72 A" 1412  
26 A" 1413 72 A" 1341  
27 A" 1307 39 A" 1268  
28 A" 1278 67 A" 1211  
29 A" 1226 23 A" 1203  
30 A" 1167 -4 A" 1171  
31 A" 1099 0 A" 1099  
32 A" 1067 44 A" 1023  
33 A" 902 19 A" 883  
34 A" 853 5 A" 848  
35 A" 619 19 A" 600  
36 A" 6 -59 A" 65  
The calculated vibrational frequencies were scaled by 0.9501

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.