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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

CCD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3115 49 A' 3066  
2 A' 3035 77 A' 2958  
3 A' 3001 85 A' 2916  
4 A' 2982 80 A' 2902  
5 A' 2958 106 A' 2852  
6 A' 1626 10 A' 1616  
7 A' 1537 70 A' 1467  
8 A' 1516 67 A' 1449  
9 A' 1314 12 A' 1302  
10 A' 1246 -38 A' 1284  
11 A' 1145 -68 A' 1213  
12 A' 1065 17 A' 1048  
13 A' 926 -38 A' 964  
14 A' 854 -108 A' 962  
15 A' 804 -100 A' 904  
16 A' 706 14 A' 692  
17 A' 617 14 A' 603  
18 A' 116 -138 A' 254  
19 A" 3086 47 A" 3039  
20 A" 3000 33 A" 2967  
21 A" 2958 31 A" 2927  
22 A" 1525 58 A" 1467  
23 A" 1367 -65 A" 1432  
24 A" 1333 -23 A" 1356  
25 A" 1316 14 A" 1302  
26 A" 1220 -77 A" 1297  
27 A" 1177 -30 A" 1207  
28 A" 1002 -111 A" 1113  
29 A" 945 -137 A" 1082  
30 A" 897 -40 A" 937  
31 A" 855 55 A" 800  
32 A" 771 69 A" 702  
33 A" 374 -13 A" 387  
The calculated vibrational frequencies were scaled by 0.9723

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.