return to home page

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

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

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 36 A1 3097  
2 A1 3050 35 A1 3015  
3 A1 3039 9 A1 3030  
4 A1 3034 19 A1 3015  
5 A1 1645 23 A1 1622  
6 A1 1585 15 A1 1570  
7 A1 1356 -36 A1 1392  
8 A1 1273 -41 A1 1314  
9 A1 1217 35 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 879 -257 A1 1136  
12 A1 384 -9 A1 393  
13 A1 161 -6 A1 167  
14 A2 985 7 A2 978  
15 A2 934 14 A2 920  
16 A2 878 -5 A2 883  
17 A2 709 -0 A2 709  
18 A2 313 -18 A2 331  
19 A2 161 -103 A2 264  
20 B1 978 -12 B1 990  
21 B1 885 -25 B1 910  
22 B1 810 -8 B1 818  
23 B1 580 -9 B1 589  
24 B1 105 -253 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3034 -16 B2 3050  
28 B2 3025 -25 B2 3050  
29 B2 1639 27 B2 1612  
30 B2 1416 -36 B2 1452  
31 B2 1315 -40 B2 1355  
32 B2 1230 -50 B2 1280  
33 B2 1173 25 B2 1148  
34 B2 930 -20 B2 950  
35 B2 667 188 B2 479  
36 B2 331 88 B2 243  
The calculated vibrational frequencies were scaled by 0.9899

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.