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

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

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3117 20 A1 3097  
2 A1 3050 35 A1 3015  
3 A1 3028 -2 A1 3030  
4 A1 3024 9 A1 3015  
5 A1 1631 9 A1 1622  
6 A1 1550 -20 A1 1570  
7 A1 1387 -5 A1 1392  
8 A1 1300 -14 A1 1314  
9 A1 1245 63 A1 1182  
10 A1 1064 -19 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 375 -18 A1 393  
13 A1 163 -4 A1 167  
14 A2 962 -16 A2 978  
15 A2 884 -36 A2 920  
16 A2 856 -27 A2 883  
17 A2 671 -38 A2 709  
18 A2 303 -28 A2 331  
19 A2 123 -141 A2 264  
20 B1 965 -25 B1 990  
21 B1 858 -52 B1 910  
22 B1 786 -32 B1 818  
23 B1 564 -25 B1 589  
24 B1 89 -269 B1 358  
25 B2 3117 17 B2 3100  
26 B2 3037 -43 B2 3080  
27 B2 3025 -25 B2 3050  
28 B2 3006 -44 B2 3050  
29 B2 1608 -4 B2 1612  
30 B2 1440 -12 B2 1452  
31 B2 1337 -18 B2 1355  
32 B2 1260 -20 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 931 -19 B2 950  
35 B2 654 175 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.943

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.