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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3140 43 A1 3097  
2 A1 3071 56 A1 3015  
3 A1 3062 32 A1 3030  
4 A1 3040 25 A1 3015  
5 A1 1649 27 A1 1622  
6 A1 1580 10 A1 1570  
7 A1 1365 -27 A1 1392  
8 A1 1278 -36 A1 1314  
9 A1 1230 48 A1 1182  
10 A1 1054 -29 A1 1083  
11 A1 867 -269 A1 1136  
12 A1 377 -16 A1 393  
13 A1 153 -14 A1 167  
14 A2 1001 23 A2 978  
15 A2 944 24 A2 920  
16 A2 890 7 A2 883  
17 A2 707 -2 A2 709  
18 A2 320 -11 A2 331  
19 A2 151 -113 A2 264  
20 B1 986 -4 B1 990  
21 B1 892 -18 B1 910  
22 B1 818 -0 B1 818  
23 B1 581 -8 B1 589  
24 B1 99 -259 B1 358  
25 B2 3139 39 B2 3100  
26 B2 3060 -20 B2 3080  
27 B2 3043 -7 B2 3050  
28 B2 3039 -11 B2 3050  
29 B2 1636 24 B2 1612  
30 B2 1419 -33 B2 1452  
31 B2 1322 -33 B2 1355  
32 B2 1245 -35 B2 1280  
33 B2 1168 20 B2 1148  
34 B2 928 -22 B2 950  
35 B2 662 183 B2 479  
36 B2 334 91 B2 243  
The calculated vibrational frequencies were scaled by 0.965

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.