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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3123 26 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3050 20 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1635 13 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1423 31 A1 1392  
8 A1 1334 20 A1 1314  
9 A1 1274 92 A1 1182  
10 A1 1089 6 A1 1083  
11 A1 868 -268 A1 1136  
12 A1 393 0 A1 393  
13 A1 165 -2 A1 167  
14 A2 1012 34 A2 978  
15 A2 969 49 A2 920  
16 A2 922 39 A2 883  
17 A2 716 7 A2 709  
18 A2 320 -11 A2 331  
19 A2 144 -120 A2 264  
20 B1 1003 13 B1 990  
21 B1 929 19 B1 910  
22 B1 821 3 B1 818  
23 B1 583 -6 B1 589  
24 B1 98 -260 B1 358  
25 B2 3122 22 B2 3100  
26 B2 3051 -29 B2 3080  
27 B2 3036 -14 B2 3050  
28 B2 3029 -21 B2 3050  
29 B2 1628 16 B2 1612  
30 B2 1464 12 B2 1452  
31 B2 1375 20 B2 1355  
32 B2 1295 15 B2 1280  
33 B2 1187 39 B2 1148  
34 B2 950 -0 B2 950  
35 B2 683 204 B2 479  
36 B2 348 105 B2 243  
The calculated vibrational frequencies were scaled by 0.9546

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.