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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3119 22 A1 3097  
2 A1 3044 29 A1 3015  
3 A1 3025 -5 A1 3030  
4 A1 3021 6 A1 3015  
5 A1 1626 4 A1 1622  
6 A1 1549 -21 A1 1570  
7 A1 1416 24 A1 1392  
8 A1 1330 16 A1 1314  
9 A1 1275 93 A1 1182  
10 A1 1084 1 A1 1083  
11 A1 862 -274 A1 1136  
12 A1 381 -12 A1 393  
13 A1 163 -4 A1 167  
14 A2 959 -19 A2 978  
15 A2 882 -38 A2 920  
16 A2 871 -12 A2 883  
17 A2 662 -47 A2 709  
18 A2 304 -27 A2 331  
19 A2 108 -156 A2 264  
20 B1 966 -24 B1 990  
21 B1 874 -36 B1 910  
22 B1 777 -41 B1 818  
23 B1 556 -33 B1 589  
24 B1 83 -275 B1 358  
25 B2 3118 18 B2 3100  
26 B2 3032 -48 B2 3080  
27 B2 3021 -29 B2 3050  
28 B2 2997 -53 B2 3050  
29 B2 1602 -10 B2 1612  
30 B2 1468 16 B2 1452  
31 B2 1370 15 B2 1355  
32 B2 1293 13 B2 1280  
33 B2 1187 39 B2 1148  
34 B2 944 -6 B2 950  
35 B2 669 190 B2 479  
36 B2 342 99 B2 243  
The calculated vibrational frequencies were scaled by 0.9568

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.