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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3107 114 A1 2993  
2 A 3032 82 A1 2950  
3 A 2950 -32 A1 2982  
4 A 1513 43 A1 1470  
5 A 1469 9 A1 1460  
6 A 1411 26 A1 1385  
7 A 1322 -13 A1 1335  
8 A 1096 54 A1 1042  
9 A 1028 21 A1 1007  
10 A 925 -3 A1 928  
11 A 660 -18 A1 678  
12 A 316 -40 A1 356  
13 A 3160 99 A2 3061  
14 A 3093 143 A2 2950  
15 A 1496 31 A2 1465  
16 A 1145 89 A2 1056  
17 A 1021 10 A2 1011  
18 A 866 -95 A2 961  
19 A 298 -28 A2 326  
20 A 163   A2    
21 A 3094 109 B1 2985 B1 and B2 switched
22 A 3025 75 B1 2950 B1 and B2 switched
23 A 1502 37 B1 1465 B1 and B2 switched
24 A 1432 2 B1 1430 B1 and B2 switched
25 A 1135 8 B1 1127 B1 and B2 switched
26 A 1074 98 B1 976 B1 and B2 switched
27 A 852 22 B1 830 B1 and B2 switched
28 A 363 37 B1 326 B1 and B2 switched
29 A 181   B1   B1 and B2 switched
30 A 3165 90 B2 3075 B1 and B2 switched
31 A 3105 155 B2 2950 B1 and B2 switched
32 A 2949 59 B2 2890 B1 and B2 switched
33 A 1504 39 B2 1465 B1 and B2 switched
34 A 1401 21 B2 1380 B1 and B2 switched
35 A 1274 -36 B2 1310 B1 and B2 switched
36 A 946 -24 B2 970 B1 and B2 switched
37 A 904 62 B2 842 B1 and B2 switched
38 A 756 -10 B2 766 B1 and B2 switched
39 A 326 -66 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.8924

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.