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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3436 80 A' 3356  
2 A' 3016 41 A' 2975  
3 A' 2979 52 A' 2927  
4 A' 2959 70 A' 2889  
5 A' 2808 -16 A' 2824  
6 A' 1496 12 A' 1484  
7 A' 1474 27 A' 1447  
8 A' 1353 61 A' 1292  
9 A' 1279 6 A' 1273  
10 A' 1201 -27 A' 1228  
11 A' 1187 6 A' 1181  
12 A' 1050 76 A' 974  
13 A' 974 54 A' 920  
14 A' 924 23 A' 901  
15 A' 878 7 A' 871  
16 A' 802 -30 A' 832  
17 A' 700 -89 A' 789  
18 A' 515 -64 A' 579  
19 A' 253 -46 A' 299  
20 A" 2995 28 A" 2967  
21 A" 2972 56 A" 2916  
22 A" 2949 70 A" 2879  
23 A" 2800 -18 A" 2818  
24 A" 1482 23 A" 1459  
25 A" 1459 47 A" 1412  
26 A" 1409 68 A" 1341  
27 A" 1301 33 A" 1268  
28 A" 1273 62 A" 1211  
29 A" 1217 14 A" 1203  
30 A" 1163 -8 A" 1171  
31 A" 1115 16 A" 1099  
32 A" 1089 66 A" 1023  
33 A" 916 33 A" 883  
34 A" 855 7 A" 848  
35 A" 620 20 A" 600  
36 A" 45 -20 A" 65  
The calculated vibrational frequencies were scaled by 0.9537

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.