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

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

PBEPBE/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3126 29 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3046 16 A1 3030  
4 A1 3035 20 A1 3015  
5 A1 1620 -2 A1 1622  
6 A1 1561 -9 A1 1570  
7 A1 1380 -12 A1 1392  
8 A1 1294 -20 A1 1314  
9 A1 1245 63 A1 1182  
10 A1 1066 -17 A1 1083  
11 A1 871 -265 A1 1136  
12 A1 381 -12 A1 393  
13 A1 156 -11 A1 167  
14 A2 984 6 A2 978  
15 A2 917 -3 A2 920  
16 A2 859 -24 A2 883  
17 A2 698 -11 A2 709  
18 A2 313 -18 A2 331  
19 A2 153 -111 A2 264  
20 B1 974 -16 B1 990  
21 B1 862 -48 B1 910  
22 B1 805 -13 B1 818  
23 B1 575 -14 B1 589  
24 B1 102 -256 B1 358  
25 B2 3125 25 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3035 -15 B2 3050  
28 B2 3025 -25 B2 3050  
29 B2 1618 6 B2 1612  
30 B2 1437 -15 B2 1452  
31 B2 1337 -18 B2 1355  
32 B2 1259 -21 B2 1280  
33 B2 1179 31 B2 1148  
34 B2 937 -13 B2 950  
35 B2 667 188 B2 479  
36 B2 338 95 B2 243  
The calculated vibrational frequencies were scaled by 0.9896

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.