return to home page

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

Compare vibrational frequencies in CCCBDB for C6H8 (1,3,5-Hexatriene, (Z)-)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3117 20 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3032 2 A1 3030  
4 A1 3020 5 A1 3015  
5 A1 1613 -9 A1 1622  
6 A1 1532 -38 A1 1570  
7 A1 1365 -27 A1 1392  
8 A1 1275 -39 A1 1314  
9 A1 1219 37 A1 1182  
10 A1 1045 -38 A1 1083  
11 A1 855 -281 A1 1136  
12 A1 373 -20 A1 393  
13 A1 160 -7 A1 167  
14 A2 957 -21 A2 978  
15 A2 870 -50 A2 920  
16 A2 836 -47 A2 883  
17 A2 650 -59 A2 709  
18 A2 289 -42 A2 331  
19 A2 118 -146 A2 264  
20 B1 961 -29 B1 990  
21 B1 840 -70 B1 910  
22 B1 772 -46 B1 818  
23 B1 558 -31 B1 589  
24 B1 88 -270 B1 358  
25 B2 3117 17 B2 3100  
26 B2 3041 -39 B2 3080  
27 B2 3019 -31 B2 3050  
28 B2 3012 -38 B2 3050  
29 B2 1589 -23 B2 1612  
30 B2 1416 -36 B2 1452  
31 B2 1314 -41 B2 1355  
32 B2 1236 -44 B2 1280  
33 B2 1156 8 B2 1148  
34 B2 918 -32 B2 950  
35 B2 650 171 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9486

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.