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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3449 93 A' 3356  
2 A' 3024 49 A' 2975  
3 A' 2980 53 A' 2927  
4 A' 2962 73 A' 2889  
5 A' 2768 -56 A' 2824  
6 A' 1474 -10 A' 1484  
7 A' 1452 5 A' 1447  
8 A' 1340 48 A' 1292  
9 A' 1266 -7 A' 1273  
10 A' 1195 -33 A' 1228  
11 A' 1179 -2 A' 1181  
12 A' 1064 90 A' 974  
13 A' 991 71 A' 920  
14 A' 943 42 A' 901  
15 A' 899 28 A' 871  
16 A' 806 -26 A' 832  
17 A' 690 -99 A' 789  
18 A' 517 -62 A' 579  
19 A' 269 -30 A' 299  
20 A" 3004 37 A" 2967  
21 A" 2974 58 A" 2916  
22 A" 2954 75 A" 2879  
23 A" 2758 -60 A" 2818  
24 A" 1458 -1 A" 1459  
25 A" 1436 24 A" 1412  
26 A" 1396 55 A" 1341  
27 A" 1280 12 A" 1268  
28 A" 1261 50 A" 1211  
29 A" 1202 -1 A" 1203  
30 A" 1157 -14 A" 1171  
31 A" 1133 34 A" 1099  
32 A" 1088 65 A" 1023  
33 A" 933 50 A" 883  
34 A" 860 12 A" 848  
35 A" 626 26 A" 600  
36 A" 54 -11 A" 65  
The calculated vibrational frequencies were scaled by 0.9797

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.