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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3097 37 A' 3060  
2 A' 3034 -26 A' 3060  
3 A' 3024 9 A' 3015  
4 A' 3012 14 A' 2998  
5 A' 2997 -1 A' 2998  
6 A' 2987 49 A' 2938  
7 A' 2901 -18 A' 2919  
8 A' 1694 38 A' 1656  
9 A' 1624 22 A' 1602  
10 A' 1491 46 A' 1445  
11 A' 1458 23 A' 1435  
12 A' 1427 36 A' 1391  
13 A' 1390 33 A' 1357  
14 A' 1317 17 A' 1300  
15 A' 1283 29 A' 1254  
16 A' 1172 3 A' 1169  
17 A' 1056 31 A' 1025  
18 A' 947 -17 A' 964  
19 A' 866 26 A' 840  
20 A' 606 -21 A' 627  
21 A' 381 -21 A' 402  
22 A' 218 74 A' 144  
23 A" 2950 -25 A" 2975  
24 A" 1479 8 A" 1471  
25 A" 1072 63 A" 1009  
26 A" 996 -1 A" 997  
27 A" 963 42 A" 921  
28 A" 929 23 A" 906  
29 A" 775 2 A" 773  
30 A" 615 -12 A" 627  
31 A" 345 -111 A" 456  
32 A" 100 -71 A" 171  
33 A" 89        
The calculated vibrational frequencies were scaled by 0.9378

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.