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

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

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 51 A' 3060  
2 A' 3048 -12 A' 3060  
3 A' 3036 21 A' 3015  
4 A' 3026 28 A' 2998  
5 A' 3022 24 A' 2998  
6 A' 3001 63 A' 2938  
7 A' 2939 20 A' 2919  
8 A' 1621 -35 A' 1656  
9 A' 1576 -26 A' 1602  
10 A' 1519 74 A' 1445  
11 A' 1464 29 A' 1435  
12 A' 1426 35 A' 1391  
13 A' 1394 37 A' 1357  
14 A' 1321 21 A' 1300  
15 A' 1283 29 A' 1254  
16 A' 1161 -8 A' 1169  
17 A' 1059 34 A' 1025  
18 A' 928 -36 A' 964  
19 A' 842 2 A' 840  
20 A' 606 -21 A' 627  
21 A' 386 -16 A' 402  
22 A' 223 79 A' 144  
23 A" 2990 15 A" 2975  
24 A" 1517 46 A" 1471  
25 A" 1075 66 A" 1009  
26 A" 988 -9 A" 997  
27 A" 946 25 A" 921  
28 A" 899 -7 A" 906  
29 A" 766 -7 A" 773  
30 A" 607 -20 A" 627  
31 A" 336 -120 A" 456  
32 A" 111 -60 A" 171  
33 A" 93        
The calculated vibrational frequencies were scaled by 0.9548

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.