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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3394 38 A' 3356  
2 A' 3017 42 A' 2975  
3 A' 2986 59 A' 2927  
4 A' 2959 70 A' 2889  
5 A' 2837 13 A' 2824  
6 A' 1528 44 A' 1484  
7 A' 1509 62 A' 1447  
8 A' 1375 83 A' 1292  
9 A' 1302 29 A' 1273  
10 A' 1211 -17 A' 1228  
11 A' 1197 16 A' 1181  
12 A' 1051 77 A' 974  
13 A' 982 62 A' 920  
14 A' 908 7 A' 901  
15 A' 866 -5 A' 871  
16 A' 820 -12 A' 832  
17 A' 733 -56 A' 789  
18 A' 542 -37 A' 579  
19 A' 253 -46 A' 299  
20 A" 2997 30 A" 2967  
21 A" 2980 64 A" 2916  
22 A" 2948 69 A" 2879  
23 A" 2834 16 A" 2818  
24 A" 1515 56 A" 1459  
25 A" 1495 83 A" 1412  
26 A" 1423 82 A" 1341  
27 A" 1316 48 A" 1268  
28 A" 1287 76 A" 1211  
29 A" 1235 32 A" 1203  
30 A" 1175 4 A" 1171  
31 A" 1107 8 A" 1099  
32 A" 1075 52 A" 1023  
33 A" 908 25 A" 883  
34 A" 859 11 A" 848  
35 A" 623 23 A" 600  
36 A" 8 -57 A" 65  
The calculated vibrational frequencies were scaled by 0.9568

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.