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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3135 38 A1 3097  
2 A1 3066 51 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1616 -6 A1 1622  
6 A1 1536 -34 A1 1570  
7 A1 1377 -15 A1 1392  
8 A1 1287 -27 A1 1314  
9 A1 1230 48 A1 1182  
10 A1 1053 -30 A1 1083  
11 A1 859 -277 A1 1136  
12 A1 372 -21 A1 393  
13 A1 160 -7 A1 167  
14 A2 946 -32 A2 978  
15 A2 863 -57 A2 920  
16 A2 831 -52 A2 883  
17 A2 619 -90 A2 709  
18 A2 274 -57 A2 331  
19 B1 951 687 A2 264  
20 B1 839 -151 B1 990  
21 B1 764 -146 B1 910  
22 B1 548 -270 B1 818  
23 B1 70 -519 B1 589  
24 B2 3135 2777 B1 358  
25 B2 3052 -48 B2 3100  
26 B2 3036 -44 B2 3080  
27 B2 3022 -28 B2 3050  
28 B2 1594 -1456 B2 3050  
29 B2 1431 -181 B2 1612  
30 B2 1326 -126 B2 1452  
31 B2 1249 -106 B2 1355  
32 B2 1163 -117 B2 1280  
33 B2 924 -224 B2 1148  
34 B2 649 -301 B2 950  
35 B2 329 -150 B2 479  
36   -243 B2 243  
The calculated vibrational frequencies were scaled by 0.9406

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.