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

Compare vibrational frequencies in CCCBDB for C5H8 (Cyclopentene)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3087 21 A' 3066  
2 A' 2991 33 A' 2958  
3 A' 2954 38 A' 2916  
4 A' 2934 32 A' 2902  
5 A' 2895 43 A' 2852  
6 A' 1622 6 A' 1616  
7 A' 1442 -25 A' 1467  
8 A' 1414 -35 A' 1449  
9 A' 1277 -25 A' 1302  
10 A' 1178 -106 A' 1284  
11 A' 1080 -133 A' 1213  
12 A' 1021 -27 A' 1048  
13 A' 946 -18 A' 964  
14 A' 880 -82 A' 962  
15 A' 792 -112 A' 904  
16 A' 684 -8 A' 692  
17 A' 577 -26 A' 603  
18 A' 146 -108 A' 254  
19 A" 3063 24 A" 3039  
20 A" 2949 -18 A" 2967  
21 A" 2896 -31 A" 2927  
22 A" 1421 -46 A" 1467  
23 A" 1325 -107 A" 1432  
24 A" 1268 -88 A" 1356  
25 A" 1248 -54 A" 1302  
26 A" 1177 -120 A" 1297  
27 A" 1101 -106 A" 1207  
28 A" 1006 -107 A" 1113  
29 A" 929 -153 A" 1082  
30 A" 889 -48 A" 937  
31 A" 858 58 A" 800  
32 A" 745 43 A" 702  
33 A" 376 -11 A" 387  
The calculated vibrational frequencies were scaled by 0.9518

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.