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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3124 27 A1 3097  
2 A1 3062 47 A1 3015  
3 A1 3047 17 A1 3030  
4 A1 3032 17 A1 3015  
5 A1 1642 20 A1 1622  
6 A1 1572 2 A1 1570  
7 A1 1374 -18 A1 1392  
8 A1 1298 -16 A1 1314  
9 A1 1234 52 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 862 -274 A1 1136  
12 A1 376 -17 A1 393  
13 A1 167 -0 A1 167  
14 A2 990 12 A2 978  
15 A2 936 16 A2 920  
16 A2 890 7 A2 883  
17 A2 696 -13 A2 709  
18 A2 315 -16 A2 331  
19 A2 138 -126 A2 264  
20 B1 977 -13 B1 990  
21 B1 894 -16 B1 910  
22 B1 806 -12 B1 818  
23 B1 573 -16 B1 589  
24 B1 96 -262 B1 358  
25 B2 3124 24 B2 3100  
26 B2 3045 -35 B2 3080  
27 B2 3032 -18 B2 3050  
28 B2 3027 -23 B2 3050  
29 B2 1627 15 B2 1612  
30 B2 1424 -28 B2 1452  
31 B2 1326 -29 B2 1355  
32 B2 1244 -36 B2 1280  
33 B2 1164 16 B2 1148  
34 B2 924 -26 B2 950  
35 B2 655 176 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9566

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.