return to home page

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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3081 15 A' 3066  
2 A' 2983 25 A' 2958  
3 A' 2950 34 A' 2916  
4 A' 2930 28 A' 2902  
5 A' 2893 41 A' 2852  
6 A' 1622 6 A' 1616  
7 A' 1458 -9 A' 1467  
8 A' 1435 -14 A' 1449  
9 A' 1282 -20 A' 1302  
10 A' 1189 -95 A' 1284  
11 A' 1093 -120 A' 1213  
12 A' 1035 -13 A' 1048  
13 A' 939 -25 A' 964  
14 A' 871 -91 A' 962  
15 A' 791 -113 A' 904  
16 A' 691 -1 A' 692  
17 A' 598 -5 A' 603  
18 A' 129 -125 A' 254  
19 A" 3058 19 A" 3039  
20 A" 2937 -30 A" 2967  
21 A" 2894 -33 A" 2927  
22 A" 1439 -28 A" 1467  
23 A" 1336 -96 A" 1432  
24 A" 1275 -81 A" 1356  
25 A" 1266 -36 A" 1302  
26 A" 1185 -112 A" 1297  
27 A" 1114 -93 A" 1207  
28 A" 998 -115 A" 1113  
29 A" 945 -137 A" 1082  
30 A" 886 -51 A" 937  
31 A" 860 60 A" 800  
32 A" 758 56 A" 702  
33 A" 380 -7 A" 387  
The calculated vibrational frequencies were scaled by 0.9651

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.