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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3348 3 A' 3345  
2 A' 3035 60 A' 2975  
3 A' 3006 56 A' 2950  
4 A' 2971 53 A' 2918  
5 A' 2954 49 A' 2905  
6 A' 2857 -30 A' 2887  
7 A' 1579 -35 A' 1614  
8 A' 1421 -46 A' 1467  
9 A' 1388 -55 A' 1443  
10 A' 1326 -64 A' 1390  
11 A' 1237 -54 A' 1291  
12 A' 1189 -48 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1053 -67 A' 1120  
15 A' 946 -104 A' 1050  
16 A' 862 -103 A' 965  
17 A' 848 60 A' 788  
18 A' 795 43 A' 752  
19 A' 639 33 A' 606  
20 A' 386 -62 A' 448  
21 A' 144 -30 A' 174  
22 A" 3425 14 A" 3411  
23 A" 3011 41 A" 2970  
24 A" 2950 -7 A" 2957  
25 A" 1383 -69 A" 1452  
26 A" 1295 82 A" 1213  
27 A" 1221 36 A" 1185  
28 A" 1203 35 A" 1168  
29 A" 1177 141 A" 1036  
30 A" 1117   A"   947 questionable
31 A" 991 66 A" 925  
32 A" 925 13 A" 912  
33 A" 895 12 A" 883  
34 A" 736 -52 A" 788  
35 A" 374 20 A" 354  
36 A" 274 34 A" 240  
The calculated vibrational frequencies were scaled by 0.965

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.