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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3323 -33 A' 3356  
2 A' 3040 65 A' 2975  
3 A' 2995 68 A' 2927  
4 A' 2980 91 A' 2889  
5 A' 2833 9 A' 2824  
6 A' 1505 21 A' 1484  
7 A' 1480 33 A' 1447  
8 A' 1350 58 A' 1292  
9 A' 1288 15 A' 1273  
10 A' 1195 -33 A' 1228  
11 A' 1194 13 A' 1181  
12 A' 1034 60 A' 974  
13 A' 979 59 A' 920  
14 A' 905 4 A' 901  
15 A' 860 -11 A' 871  
16 A' 806 -26 A' 832  
17 A' 703 -86 A' 789  
18 A' 525 -54 A' 579  
19 A' 273 -26 A' 299  
20 A" 3019 52 A" 2967  
21 A" 2987 71 A" 2916  
22 A" 2973 94 A" 2879  
23 A" 2829 11 A" 2818  
24 A" 1486 27 A" 1459  
25 A" 1460 48 A" 1412  
26 A" 1394 53 A" 1341  
27 A" 1303 35 A" 1268  
28 A" 1278 67 A" 1211  
29 A" 1222 19 A" 1203  
30 A" 1158 -13 A" 1171  
31 A" 1078 -21 A" 1099  
32 A" 1062 39 A" 1023  
33 A" 892 9 A" 883  
34 A" 849 1 A" 848  
35 A" 612 12 A" 600  
36 A" 28 -37 A" 65  
The calculated vibrational frequencies were scaled by 0.9567

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.