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

Compare vibrational frequencies in CCCBDB for C4H9N (Pyrrolidine)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3411 55 A' 3356  
2 A' 3027 52 A' 2975  
3 A' 2994 67 A' 2927  
4 A' 2959 70 A' 2889  
5 A' 2852 28 A' 2824  
6 A' 1500 16 A' 1484  
7 A' 1485 38 A' 1447  
8 A' 1370 78 A' 1292  
9 A' 1295 22 A' 1273  
10 A' 1202 -26 A' 1228  
11 A' 1189 8 A' 1181  
12 A' 1050 76 A' 974  
13 A' 974 54 A' 920  
14 A' 900 -1 A' 901  
15 A' 856 -15 A' 871  
16 A' 816 -16 A' 832  
17 A' 726 -63 A' 789  
18 A' 526 -53 A' 579  
19 A' 238 -61 A' 299  
20 A" 3007 40 A" 2967  
21 A" 2987 71 A" 2916  
22 A" 2946 67 A" 2879  
23 A" 2850 32 A" 2818  
24 A" 1490 31 A" 1459  
25 A" 1471 59 A" 1412  
26 A" 1407 66 A" 1341  
27 A" 1302 34 A" 1268  
28 A" 1260 49 A" 1211  
29 A" 1224 21 A" 1203  
30 A" 1159 -12 A" 1171  
31 A" 1091 -8 A" 1099  
32 A" 1074 51 A" 1023  
33 A" 902 19 A" 883  
34 A" 854 6 A" 848  
35 A" 619 19 A" 600  
36 A" 47 -18 A" 65  
The calculated vibrational frequencies were scaled by 0.9653

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.