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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3122 25 A1 3097  
2 A1 3067 52 A1 3015  
3 A1 3051 21 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1632 10 A1 1622  
6 A1 1578 8 A1 1570  
7 A1 1419 27 A1 1392  
8 A1 1329 15 A1 1314  
9 A1 1268 86 A1 1182  
10 A1 1084 1 A1 1083  
11 A1 864 -272 A1 1136  
12 A1 390 -3 A1 393  
13 A1 163 -4 A1 167  
14 A2 1010 32 A2 978  
15 A2 966 46 A2 920  
16 A2 918 35 A2 883  
17 A2 712 3 A2 709  
18 A2 318 -13 A2 331  
19 A2 145 -119 A2 264  
20 B1 1001 11 B1 990  
21 B1 924 14 B1 910  
22 B1 820 2 B1 818  
23 B1 582 -7 B1 589  
24 B1 100 -258 B1 358  
25 B2 3121 21 B2 3100  
26 B2 3050 -30 B2 3080  
27 B2 3036 -14 B2 3050  
28 B2 3030 -20 B2 3050  
29 B2 1626 14 B2 1612  
30 B2 1459 7 B2 1452  
31 B2 1371 16 B2 1355  
32 B2 1289 9 B2 1280  
33 B2 1181 33 B2 1148  
34 B2 946 -4 B2 950  
35 B2 679 200 B2 479  
36 B2 343 100 B2 243  
The calculated vibrational frequencies were scaled by 0.9567

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.