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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 17 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3025 10 A1 3015  
5 A1 1643 21 A1 1622  
6 A1 1577 7 A1 1570  
7 A1 1376 -16 A1 1392  
8 A1 1282 -32 A1 1314  
9 A1 1228 46 A1 1182  
10 A1 1053 -30 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 374 -19 A1 393  
13 A1 150 -17 A1 167  
14 A2 1001 23 A2 978  
15 A2 951 31 A2 920  
16 A2 904 21 A2 883  
17 A2 710 1 A2 709  
18 A2 318 -13 A2 331  
19 A2 147 -117 A2 264  
20 B1 990 -0 B1 990  
21 B1 908 -2 B1 910  
22 B1 817 -1 B1 818  
23 B1 582 -7 B1 589  
24 B1 98 -260 B1 358  
25 B2 3114 14 B2 3100  
26 B2 3039 -41 B2 3080  
27 B2 3026 -24 B2 3050  
28 B2 3021 -29 B2 3050  
29 B2 1629 17 B2 1612  
30 B2 1426 -26 B2 1452  
31 B2 1331 -24 B2 1355  
32 B2 1247 -33 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 926 -24 B2 950  
35 B2 657 178 B2 479  
36 B2 328 85 B2 243  
The calculated vibrational frequencies were scaled by 0.9571

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.