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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3402 46 A' 3356  
2 A' 3011 36 A' 2975  
3 A' 2982 55 A' 2927  
4 A' 2940 51 A' 2889  
5 A' 2826 2 A' 2824  
6 A' 1507 23 A' 1484  
7 A' 1489 42 A' 1447  
8 A' 1382 90 A' 1292  
9 A' 1300 27 A' 1273  
10 A' 1200 -28 A' 1228  
11 A' 1190 9 A' 1181  
12 A' 1053 79 A' 974  
13 A' 973 53 A' 920  
14 A' 905 4 A' 901  
15 A' 863 -8 A' 871  
16 A' 815 -17 A' 832  
17 A' 727 -62 A' 789  
18 A' 533 -46 A' 579  
19 A' 247 -52 A' 299  
20 A" 2990 23 A" 2967  
21 A" 2974 58 A" 2916  
22 A" 2924 45 A" 2879  
23 A" 2823 5 A" 2818  
24 A" 1493 34 A" 1459  
25 A" 1474 62 A" 1412  
26 A" 1418 77 A" 1341  
27 A" 1304 36 A" 1268  
28 A" 1266 55 A" 1211  
29 A" 1221 18 A" 1203  
30 A" 1157 -14 A" 1171  
31 A" 1100 1 A" 1099  
32 A" 1080 57 A" 1023  
33 A" 908 25 A" 883  
34 A" 848 0 A" 848  
35 A" 606 6 A" 600  
36 A" 54 -11 A" 65  
The calculated vibrational frequencies were scaled by 0.976

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.