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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3081 15 A' 3066  
2 A' 3000 42 A' 2958  
3 A 3000 84 A' 2916  
4 A' 2938 36 A' 2902  
5 A 2968 116 A' 2852  
6 A' 1573 -43 A' 1616  
7 A 2907 1440 A' 1467  
8 A' 1414 -35 A' 1449  
9 A 1573 271 A' 1302  
10 A' 1181 -103 A' 1284  
11 A 1420 207 A' 1213  
12 A' 1020 -28 A' 1048  
13 A 1314 350 A' 964  
14 A' 882 -80 A' 962  
15 A 1262 358 A' 904  
16 A' 681 -11 A' 692  
17 A 1181 578 A' 603  
18 A' 172 -82 A' 254  
19 A 1095 -1944 A" 3039  
20 A" 2968 1 A" 2967  
21 A 1020 -1907 A" 2927  
22 A" 1420 -47 A" 1467  
23 A 942 -490 A" 1432  
24 A" 1265 -91 A" 1356  
25 A 887 -415 A" 1302  
26 A" 1160 -137 A" 1297  
27 A 853 -354 A" 1207  
28 A" 1000 -113 A" 1113  
29 A 737 -345 A" 1082  
30 A" 887 -50 A" 937  
31 A 561 -239 A" 800  
32 A" 737 35 A" 702  
33 A 171 -216 A" 387  
The calculated vibrational frequencies were scaled by 0.9495

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.