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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3441 85 A' 3356  
2 A' 3017 42 A' 2975  
3 A' 2978 51 A' 2927  
4 A' 2960 71 A' 2889  
5 A' 2809 -15 A' 2824  
6 A' 1504 20 A' 1484  
7 A' 1482 35 A' 1447  
8 A' 1359 67 A' 1292  
9 A' 1283 10 A' 1273  
10 A' 1205 -23 A' 1228  
11 A' 1192 11 A' 1181  
12 A' 1051 77 A' 974  
13 A' 978 58 A' 920  
14 A' 924 23 A' 901  
15 A' 876 5 A' 871  
16 A' 807 -25 A' 832  
17 A' 706 -83 A' 789  
18 A' 518 -61 A' 579  
19 A' 249 -50 A' 299  
20 A" 2996 29 A" 2967  
21 A" 2971 55 A" 2916  
22 A" 2950 71 A" 2879  
23 A" 2800 -18 A" 2818  
24 A" 1489 30 A" 1459  
25 A" 1466 54 A" 1412  
26 A" 1415 74 A" 1341  
27 A" 1306 38 A" 1268  
28 A" 1277 66 A" 1211  
29 A" 1223 20 A" 1203  
30 A" 1170 -1 A" 1171  
31 A" 1116 17 A" 1099  
32 A" 1094 71 A" 1023  
33 A" 915 32 A" 883  
34 A" 859 11 A" 848  
35 A" 632 32 A" 600  
36 A" 42 -23 A" 65  
The calculated vibrational frequencies were scaled by 0.9577

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.