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

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

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 23 A1 3097  
2 A1 3061 46 A1 3015  
3 A1 3046 16 A1 3030  
4 A1 3033 18 A1 3015  
5 A1 1626 4 A1 1622  
6 A1 1574 4 A1 1570  
7 A1 1421 29 A1 1392  
8 A1 1332 18 A1 1314  
9 A1 1274 92 A1 1182  
10 A1 1088 5 A1 1083  
11 A1 866 -270 A1 1136  
12 A1 392 -1 A1 393  
13 A1 163 -4 A1 167  
14 A2 1009 31 A2 978  
15 A2 963 43 A2 920  
16 A2 915 32 A2 883  
17 A2 713 4 A2 709  
18 A2 318 -13 A2 331  
19 A2 143 -121 A2 264  
20 B1 999 9 B1 990  
21 B1 921 11 B1 910  
22 B1 818 0 B1 818  
23 B1 581 -8 B1 589  
24 B1 97 -261 B1 358  
25 B2 3120 20 B2 3100  
26 B2 3047 -33 B2 3080  
27 B2 3033 -17 B2 3050  
28 B2 3025 -25 B2 3050  
29 B2 1621 9 B2 1612  
30 B2 1464 12 B2 1452  
31 B2 1375 20 B2 1355  
32 B2 1294 14 B2 1280  
33 B2 1186 38 B2 1148  
34 B2 949 -1 B2 950  
35 B2 682 203 B2 479  
36 B2 347 104 B2 243  
The calculated vibrational frequencies were scaled by 0.9594

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.