return to home page

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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3095 102 A1 2993  
2 A 3013 63 A1 2950  
3 A 2934 -48 A1 2982  
4 A 1519 49 A1 1470  
5 A 1471 11 A1 1460  
6 A 1416 31 A1 1385  
7 A 1328 -7 A1 1335  
8 A 1112 70 A1 1042  
9 A 1033 26 A1 1007  
10 A 933 5 A1 928  
11 A 662 -16 A1 678  
12 A 313 -43 A1 356  
13 A 3142 81 A2 3061  
14 A 3086 136 A2 2950  
15 A 1504 39 A2 1465  
16 A 1154 98 A2 1056  
17 A 1028 17 A2 1011  
18 A 870 -91 A2 961  
19 A 298 -28 A2 326  
20 A 168   A2    
21 A 3087 102 B1 2985 B1 and B2 switched
22 A 3005 55 B1 2950 B1 and B2 switched
23 A 1510 45 B1 1465 B1 and B2 switched
24 A 1432 2 B1 1430 B1 and B2 switched
25 A 1148 21 B1 1127 B1 and B2 switched
26 A 1083 107 B1 976 B1 and B2 switched
27 A 866 36 B1 830 B1 and B2 switched
28 A 362 36 B1 326 B1 and B2 switched
29 A 183   B1   B1 and B2 switched
30 A 3145 70 B2 3075 B1 and B2 switched
31 A 3094 144 B2 2950 B1 and B2 switched
32 A 2934 44 B2 2890 B1 and B2 switched
33 A 1512 47 B2 1465 B1 and B2 switched
34 A 1411 31 B2 1380 B1 and B2 switched
35 A 1285 -25 B2 1310 B1 and B2 switched
36 A 951 -19 B2 970 B1 and B2 switched
37 A 914 72 B2 842 B1 and B2 switched
38 A 751 -15 B2 766 B1 and B2 switched
39 A 323 -69 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8719

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.