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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3137 40 A1 3097  
2 A1 3047 32 A1 3015  
3 A1 3037 7 A1 3030  
4 A1 3031 16 A1 3015  
5 A1 1653 31 A1 1622  
6 A1 1588 18 A1 1570  
7 A1 1390 -2 A1 1392  
8 A1 1301 -13 A1 1314  
9 A1 1254 72 A1 1182  
10 A1 1077 -6 A1 1083  
11 A1 887 -249 A1 1136  
12 A1 387 -6 A1 393  
13 A1 162 -5 A1 167  
14 A2 997 19 A2 978  
15 A2 955 35 A2 920  
16 A2 897 14 A2 883  
17 A2 712 3 A2 709  
18 A2 322 -9 A2 331  
19 A2 165 -99 A2 264  
20 B1 987 -3 B1 990  
21 B1 906 -4 B1 910  
22 B1 824 6 B1 818  
23 B1 588 -1 B1 589  
24 B1 110 -248 B1 358  
25 B2 3137 37 B2 3100  
26 B2 3038 -42 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3018 -32 B2 3050  
29 B2 1644 32 B2 1612  
30 B2 1441 -11 B2 1452  
31 B2 1346 -9 B2 1355  
32 B2 1258 -22 B2 1280  
33 B2 1198 50 B2 1148  
34 B2 947 -3 B2 950  
35 B2 678 199 B2 479  
36 B2 338 95 B2 243  
The calculated vibrational frequencies were scaled by 0.9797

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.