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

Compare vibrational frequencies in CCCBDB for C5H10 (Cyclopropane, 1,1-dimethyl-)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2945 -48 A1 2993  
2 A 2905 -45 A1 2950  
3 A 2830 -152 A1 2982  
4 A 1454 -16 A1 1470  
5 A 1413 -47 A1 1460  
6 A 1351 -34 A1 1385  
7 A 1256 -79 A1 1335  
8 A 1008 -34 A1 1042  
9 A 972 -35 A1 1007  
10 A 870 -58 A1 928  
11 A 629 -49 A1 678  
12 A 322 -34 A1 356  
13 A 3021 -40 A2 3061  
14 A 2887 -63 A2 2950  
15 A 1427 -38 A2 1465  
16 A 1105 49 A2 1056  
17 A 1009 -2 A2 1011  
18 A 842 -119 A2 961  
19 A 308 -18 A2 326  
20 A 205   A2    
21 A 2940 -45 B1 2985 B1 and B2 switched
22 A 2890 -60 B1 2950 B1 and B2 switched
23 A 1447 -18 B1 1465 B1 and B2 switched
24 A 1394 -36 B1 1430 B1 and B2 switched
25 A 1099 -28 B1 1127 B1 and B2 switched
26 A 998 22 B1 976 B1 and B2 switched
27 A 779 -51 B1 830 B1 and B2 switched
28 A 352 26 B1 326 B1 and B2 switched
29 A 226   B1   B1 and B2 switched
30 A 3036 -39 B2 3075 B1 and B2 switched
31 A 2903 -47 B2 2950 B1 and B2 switched
32 A 2826 -64 B2 2890 B1 and B2 switched
33 A 1439 -26 B2 1465 B1 and B2 switched
34 A 1337 -43 B2 1380 B1 and B2 switched
35 A 1239 -71 B2 1310 B1 and B2 switched
36 A 931 -39 B2 970 B1 and B2 switched
37 A 890 48 B2 842 B1 and B2 switched
38 A 739 -27 B2 766 B1 and B2 switched
39 A 321 -71 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9535

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.