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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3333 -12 A' 3345  
2 A' 3052 77 A' 2975  
3 A' 3021 71 A' 2950  
4 A' 2986 68 A' 2918  
5 A' 2968 63 A' 2905  
6 A' 2854 -33 A' 2887  
7 A' 1576 -38 A' 1614  
8 A' 1412 -55 A' 1467  
9 A' 1381 -62 A' 1443  
10 A' 1315 -75 A' 1390  
11 A' 1228 -63 A' 1291  
12 A' 1184 -53 A' 1237  
13 A' 1112 -25 A' 1137  
14 A' 1056 -64 A' 1120  
15 A' 952 -98 A' 1050  
16 A' 864 -101 A' 965  
17 A' 840 52 A' 788  
18 A' 797 45 A' 752  
19 A' 637 31 A' 606  
20 A' 388 -60 A' 448  
21 A' 145 -29 A' 174  
22 A" 3411 -0 A" 3411  
23 A" 3027 57 A" 2970  
24 A" 2964 7 A" 2957  
25 A" 1375 -77 A" 1452  
26 A" 1291 78 A" 1213  
27 A" 1217 32 A" 1185  
28 A" 1197 29 A" 1168  
29 A" 1174 138 A" 1036  
30 A" 1110   A"   947 questionable
31 A" 989 64 A" 925  
32 A" 929 17 A" 912  
33 A" 896 13 A" 883  
34 A" 735 -53 A" 788  
35 A" 374 20 A" 354  
36 A" 274 34 A" 240  
The calculated vibrational frequencies were scaled by 0.9942

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.