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

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

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3112 15 A1 3097  
2 A1 3047 32 A1 3015  
3 A1 3036 6 A1 3030  
4 A1 3026 11 A1 3015  
5 A1 1647 25 A1 1622  
6 A1 1578 8 A1 1570  
7 A1 1384 -8 A1 1392  
8 A1 1292 -22 A1 1314  
9 A1 1239 57 A1 1182  
10 A1 1058 -25 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 374 -19 A1 393  
13 A1 157 -10 A1 167  
14 A2 997 19 A2 978  
15 A2 938 18 A2 920  
16 A2 887 4 A2 883  
17 A2 701 -8 A2 709  
18 A2 316 -15 A2 331  
19 A2 147 -117 A2 264  
20 B1 985 -5 B1 990  
21 B1 889 -21 B1 910  
22 B1 811 -7 B1 818  
23 B1 577 -12 B1 589  
24 B1 99 -259 B1 358  
25 B2 3112 12 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3025 -25 B2 3050  
28 B2 3016 -34 B2 3050  
29 B2 1635 23 B2 1612  
30 B2 1435 -17 B2 1452  
31 B2 1336 -19 B2 1355  
32 B2 1254 -26 B2 1280  
33 B2 1170 22 B2 1148  
34 B2 927 -23 B2 950  
35 B2 656 177 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9483

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.