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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3107 10 A1 3097  
2 A1 3050 35 A1 3015  
3 A1 3034 4 A1 3030  
4 A1 3020 5 A1 3015  
5 A1 1627 5 A1 1622  
6 A1 1571 1 A1 1570  
7 A1 1415 23 A1 1392  
8 A1 1327 13 A1 1314  
9 A1 1268 86 A1 1182  
10 A1 1083 -0 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 391 -2 A1 393  
13 A1 163 -4 A1 167  
14 A2 1007 29 A2 978  
15 A2 964 44 A2 920  
16 A2 917 34 A2 883  
17 A2 712 3 A2 709  
18 A2 318 -13 A2 331  
19 A2 142 -122 A2 264  
20 B1 997 7 B1 990  
21 B1 923 13 B1 910  
22 B1 816 -2 B1 818  
23 B1 580 -9 B1 589  
24 B1 95 -263 B1 358  
25 B2 3106 6 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3020 -30 B2 3050  
28 B2 3013 -37 B2 3050  
29 B2 1619 7 B2 1612  
30 B2 1456 4 B2 1452  
31 B2 1368 13 B2 1355  
32 B2 1288 8 B2 1280  
33 B2 1181 33 B2 1148  
34 B2 945 -5 B2 950  
35 B2 679 200 B2 479  
36 B2 345 102 B2 243  
The calculated vibrational frequencies were scaled by 0.9496

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.