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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 3129 32 A1 3097  
2 A1 3058 43 A1 3015  
3 A1 3034 4 A1 3030  
4 A1 3031 16 A1 3015  
5 A1 1624 2 A1 1622  
6 A1 1544 -26 A1 1570  
7 A1 1379 -13 A1 1392  
8 A1 1286 -28 A1 1314  
9 A1 1230 48 A1 1182  
10 A1 1053 -30 A1 1083  
11 A1 858 -278 A1 1136  
12 A1 371 -22 A1 393  
13 A1 160 -7 A1 167  
14 A2 961 -17 A2 978  
15 A2 879 -41 A2 920  
16 A2 848 -35 A2 883  
17 A2 656 -53 A2 709  
18 A2 295 -36 A2 331  
19 A2 120 -144 A2 264  
20 B1 963 -27 B1 990  
21 B1 851 -59 B1 910  
22 B1 775 -43 B1 818  
23 B1 559 -30 B1 589  
24 B1 89 -269 B1 358  
25 B2 3129 29 B2 3100  
26 B2 3045 -35 B2 3080  
27 B2 3030 -20 B2 3050  
28 B2 3015 -35 B2 3050  
29 B2 1602 -10 B2 1612  
30 B2 1432 -20 B2 1452  
31 B2 1327 -28 B2 1355  
32 B2 1247 -33 B2 1280  
33 B2 1162 14 B2 1148  
34 B2 923 -27 B2 950  
35 B2 648 169 B2 479  
36 B2 329 86 B2 243  
The calculated vibrational frequencies were scaled by 0.9365

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.