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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3148 88 A' 3060  
2 A 3095 35 A' 3060  
3 A' 3068 53 A' 3015  
4 A 3059 61 A' 2998  
5 A' 3038 40 A' 2998  
6 A 3049 111 A' 2938  
7 A' 2936 17 A' 2919  
8 A 2930 1274 A' 1656  
9 A' 1542 -60 A' 1602  
10 A 1566 121 A' 1445  
11 A' 1416 -19 A' 1435  
12 A 1500 109 A' 1391  
13 A' 1324 -33 A' 1357  
14 A 1394 94 A' 1300  
15 A' 1201 -53 A' 1254  
16 A 1259 90 A' 1169  
17 A' 1002 -23 A' 1025  
18 A 1087 123 A' 964  
19 A' 829 -11 A' 840  
20 A 1000 373 A' 627  
21 A' 347 -55 A' 402  
22 A 970 826 A' 144  
23 A" 3074 99 A" 2975  
24 A 856 -615 A" 1471  
25 A" 1032 23 A" 1009  
26 A 753 -244 A" 997  
27 A" 943 22 A" 921  
28 A 549 -357 A" 906  
29 A" 735 -38 A" 773  
30 A 212 -415 A" 627  
31 A" 325 -131 A" 456  
32 A 150 -21 A" 171  
33 A" 81        
The calculated vibrational frequencies were scaled by 0.8719

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.