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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3119 22 A1 3097  
2 A1 3058 43 A1 3015  
3 A1 3046 16 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1643 21 A1 1622  
6 A1 1576 6 A1 1570  
7 A1 1381 -11 A1 1392  
8 A1 1293 -21 A1 1314  
9 A1 1235 53 A1 1182  
10 A1 1060 -23 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 378 -15 A1 393  
13 A1 156 -11 A1 167  
14 A2 1003 25 A2 978  
15 A2 953 33 A2 920  
16 A2 905 22 A2 883  
17 A2 712 3 A2 709  
18 A2 321 -10 A2 331  
19 A2 147 -117 A2 264  
20 B1 993 3 B1 990  
21 B1 909 -1 B1 910  
22 B1 819 1 B1 818  
23 B1 583 -6 B1 589  
24 B1 97 -261 B1 358  
25 B2 3118 18 B2 3100  
26 B2 3045 -35 B2 3080  
27 B2 3030 -20 B2 3050  
28 B2 3026 -24 B2 3050  
29 B2 1630 18 B2 1612  
30 B2 1432 -20 B2 1452  
31 B2 1336 -19 B2 1355  
32 B2 1257 -23 B2 1280  
33 B2 1171 23 B2 1148  
34 B2 930 -20 B2 950  
35 B2 663 184 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9592

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.