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

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

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3128 31 A1 3097  
2 A1 3062 47 A1 3015  
3 A1 3050 20 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1635 13 A1 1622  
6 A1 1568 -2 A1 1570  
7 A1 1377 -15 A1 1392  
8 A1 1287 -27 A1 1314  
9 A1 1237 55 A1 1182  
10 A1 1057 -26 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 376 -17 A1 393  
13 A1 154 -13 A1 167  
14 A2 992 14 A2 978  
15 A2 937 17 A2 920  
16 A2 890 7 A2 883  
17 A2 698 -11 A2 709  
18 A2 317 -14 A2 331  
19 A2 141 -123 A2 264  
20 B1 980 -10 B1 990  
21 B1 894 -16 B1 910  
22 B1 809 -9 B1 818  
23 B1 575 -14 B1 589  
24 B1 98 -260 B1 358  
25 B2 3128 28 B2 3100  
26 B2 3050 -30 B2 3080  
27 B2 3037 -14 B2 3050  
28 B2 3031 -19 B2 3050  
29 B2 1623 11 B2 1612  
30 B2 1430 -22 B2 1452  
31 B2 1331 -24 B2 1355  
32 B2 1251 -29 B2 1280  
33 B2 1169 21 B2 1148  
34 B2 928 -22 B2 950  
35 B2 659 180 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.9601

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.