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

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

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3110 13 A1 3097  
2 A1 3052 37 A1 3015  
3 A1 3039 9 A1 3030  
4 A1 3026 11 A1 3015  
5 A1 1628 6 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1390 -2 A1 1392  
8 A1 1301 -13 A1 1314  
9 A1 1243 61 A1 1182  
10 A1 1067 -16 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 383 -10 A1 393  
13 A1 157 -10 A1 167  
14 A2 1005 27 A2 978  
15 A2 955 35 A2 920  
16 A2 905 22 A2 883  
17 A2 711 2 A2 709  
18 A2 324 -7 A2 331  
19 A2 150 -114 A2 264  
20 B1 994 4 B1 990  
21 B1 909 -1 B1 910  
22 B1 821 3 B1 818  
23 B1 586 -3 B1 589  
24 B1 101 -257 B1 358  
25 B2 3110 10 B2 3100  
26 B2 3037 -43 B2 3080  
27 B2 3026 -24 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1620 8 B2 1612  
30 B2 1441 -11 B2 1452  
31 B2 1347 -8 B2 1355  
32 B2 1268 -12 B2 1280  
33 B2 1174 26 B2 1148  
34 B2 935 -15 B2 950  
35 B2 667 188 B2 479  
36 B2 341 98 B2 243  
The calculated vibrational frequencies were scaled by 0.9651

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.