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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3123 130 A1 2993  
2 A1 3046 96 A1 2950  
3 A1 2962 -20 A1 2982  
4 A1 1513 43 A1 1470  
5 A1 1464 4 A1 1460  
6 A1 1404 19 A1 1385  
7 A1 1324 -11 A1 1335  
8 A1 1091 49 A1 1042  
9 A1 1024 17 A1 1007  
10 A1 929 1 A1 928  
11 A1 667 -11 A1 678  
12 A1 316 -40 A1 356  
13 A2 3177 116 A2 3061  
14 A2 3107 157 A2 2950  
15 A2 1493 28 A2 1465  
16 A2 1144 88 A2 1056  
17 A2 1020 9 A2 1011  
18 A2 860 -101 A2 961  
19 A2 297 -29 A2 326  
20 A2 166   A2    
21 B1 3108 123 B1 2985 B1 and B2 switched
22 B1 3040 90 B1 2950 B1 and B2 switched
23 B1 1500 35 B1 1465 B1 and B2 switched
24 B1 1427 -3 B1 1430 B1 and B2 switched
25 B1 1132 5 B1 1127 B1 and B2 switched
26 B1 1059 83 B1 976 B1 and B2 switched
27 B1 853 23 B1 830 B1 and B2 switched
28 B1 362 36 B1 326 B1 and B2 switched
29 B1 183   B1   B1 and B2 switched
30 B2 3184 109 B2 3075 B1 and B2 switched
31 B2 3121 171 B2 2950 B1 and B2 switched
32 B2 2962 72 B2 2890 B1 and B2 switched
33 B2 1502 37 B2 1465 B1 and B2 switched
34 B2 1394 14 B2 1380 B1 and B2 switched
35 B2 1277 -33 B2 1310 B1 and B2 switched
36 B2 943 -27 B2 970 B1 and B2 switched
37 B2 908 66 B2 842 B1 and B2 switched
38 B2 754 -12 B2 766 B1 and B2 switched
39 B2 324 -68 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9136

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.