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

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

HF/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3062 2 A' 3060  
2 A' 3024 -36 A' 3060  
3 A' 3005 -10 A' 3015  
4 A' 2985 -13 A' 2998  
5 A' 2981 -17 A' 2998  
6 A' 2959 21 A' 2938  
7 A' 2872 -47 A' 2919  
8 A' 1707 51 A' 1656  
9 A' 1635 33 A' 1602  
10 A' 1465 20 A' 1445  
11 A' 1446 11 A' 1435  
12 A' 1405 14 A' 1391  
13 A' 1371 14 A' 1357  
14 A' 1302 2 A' 1300  
15 A' 1262 8 A' 1254  
16 A' 1162 -7 A' 1169  
17 A' 1042 17 A' 1025  
18 A' 928 -36 A' 964  
19 A' 856 16 A' 840  
20 A' 595 -32 A' 627  
21 A' 378 -24 A' 402  
22 A' 215 71 A' 144  
23 A" 2905 -70 A" 2975  
24 A" 1456 -15 A" 1471  
25 A" 1066 57 A" 1009  
26 A" 1035 38 A" 997  
27 A" 1006 85 A" 921  
28 A" 966 60 A" 906  
29 A" 802 29 A" 773  
30 A" 637 10 A" 627  
31 A" 363 -93 A" 456  
32 A" 128 -43 A" 171  
33 A" 109        
The calculated vibrational frequencies were scaled by 0.9103

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.