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

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

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 17 A1 3097  
2 A1 3051 36 A1 3015  
3 A1 3035 5 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1634 12 A1 1622  
6 A1 1562 -8 A1 1570  
7 A1 1392 -0 A1 1392  
8 A1 1300 -14 A1 1314  
9 A1 1244 62 A1 1182  
10 A1 1064 -19 A1 1083  
11 A1 862 -274 A1 1136  
12 A1 376 -17 A1 393  
13 A1 159 -8 A1 167  
14 A2 987 9 A2 978  
15 A2 922 2 A2 920  
16 A2 876 -7 A2 883  
17 A2 692 -17 A2 709  
18 A2 314 -17 A2 331  
19 A2 141 -123 A2 264  
20 B1 981 -9 B1 990  
21 B1 877 -33 B1 910  
22 B1 805 -13 B1 818  
23 B1 576 -13 B1 589  
24 B1 97 -261 B1 358  
25 B2 3114 14 B2 3100  
26 B2 3038 -42 B2 3080  
27 B2 3028 -22 B2 3050  
28 B2 3015 -35 B2 3050  
29 B2 1619 7 B2 1612  
30 B2 1444 -8 B2 1452  
31 B2 1344 -11 B2 1355  
32 B2 1263 -17 B2 1280  
33 B2 1172 24 B2 1148  
34 B2 931 -19 B2 950  
35 B2 657 178 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.9492

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.