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