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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3394 38 A' 3356  
2 A' 2979 4 A' 2975  
3 A' 2954 27 A' 2927  
4 A' 2930 41 A' 2889  
5 A' 2808 -16 A' 2824  
6 A' 1521 37 A' 1484  
7 A' 1502 55 A' 1447  
8 A' 1373 81 A' 1292  
9 A' 1297 24 A' 1273  
10 A' 1211 -17 A' 1228  
11 A' 1196 15 A' 1181  
12 A' 1048 74 A' 974  
13 A' 979 59 A' 920  
14 A' 906 5 A' 901  
15 A' 860 -11 A' 871  
16 A' 819 -13 A' 832  
17 A' 733 -56 A' 789  
18 A' 545 -34 A' 579  
19 A' 252 -47 A' 299  
20 A" 2959 -8 A" 2967  
21 A" 2946 30 A" 2916  
22 A" 2918 39 A" 2879  
23 A" 2804 -14 A" 2818  
24 A" 1508 49 A" 1459  
25 A" 1487 75 A" 1412  
26 A" 1429 88 A" 1341  
27 A" 1315 47 A" 1268  
28 A" 1286 75 A" 1211  
29 A" 1232 29 A" 1203  
30 A" 1175 4 A" 1171  
31 A" 1105 6 A" 1099  
32 A" 1075 52 A" 1023  
33 A" 902 19 A" 883  
34 A" 855 7 A" 848  
35 A" 626 26 A" 600  
36 A" 22 -43 A" 65  
The calculated vibrational frequencies were scaled by 0.9636

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.