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

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

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3137 40 A1 3097  
2 A1 3069 54 A1 3015  
3 A1 3059 29 A1 3030  
4 A1 3037 22 A1 3015  
5 A1 1655 33 A1 1622  
6 A1 1583 13 A1 1570  
7 A1 1363 -29 A1 1392  
8 A1 1277 -37 A1 1314  
9 A1 1227 45 A1 1182  
10 A1 1052 -31 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 377 -16 A1 393  
13 A1 155 -12 A1 167  
14 A2 1002 24 A2 978  
15 A2 946 26 A2 920  
16 A2 893 10 A2 883  
17 A2 708 -1 A2 709  
18 A2 321 -10 A2 331  
19 A2 152 -112 A2 264  
20 B1 987 -3 B1 990  
21 B1 896 -14 B1 910  
22 B1 818 0 B1 818  
23 B1 582 -7 B1 589  
24 B1 100 -258 B1 358  
25 B2 3137 37 B2 3100  
26 B2 3058 -22 B2 3080  
27 B2 3041 -9 B2 3050  
28 B2 3036 -14 B2 3050  
29 B2 1639 27 B2 1612  
30 B2 1417 -35 B2 1452  
31 B2 1320 -35 B2 1355  
32 B2 1243 -37 B2 1280  
33 B2 1166 18 B2 1148  
34 B2 926 -24 B2 950  
35 B2 660 181 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9583

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.