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

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

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3117 20 A1 3097  
2 A1 3056 41 A1 3015  
3 A1 3035 5 A1 3030  
4 A1 3020 5 A1 3015  
5 A1 1607 -15 A1 1622  
6 A1 1532 -38 A1 1570  
7 A1 1367 -25 A1 1392  
8 A1 1276 -38 A1 1314  
9 A1 1213 31 A1 1182  
10 A1 1043 -40 A1 1083  
11 A1 857 -279 A1 1136  
12 A1 371 -22 A1 393  
13 A1 160 -7 A1 167  
14 A2 978 0 A2 978  
15 A2 912 -8 A2 920  
16 A2 880 -3 A2 883  
17 A2 690 -19 A2 709  
18 A2 310 -21 A2 331  
19 A2 140 -124 A2 264  
20 B1 975 -15 B1 990  
21 B1 881 -29 B1 910  
22 B1 798 -20 B1 818  
23 B1 576 -13 B1 589  
24 B1 96 -262 B1 358  
25 B2 3116 16 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3019 -31 B2 3050  
28 B2 3014 -36 B2 3050  
29 B2 1587 -25 B2 1612  
30 B2 1417 -35 B2 1452  
31 B2 1315 -40 B2 1355  
32 B2 1236 -44 B2 1280  
33 B2 1153 5 B2 1148  
34 B2 918 -32 B2 950  
35 B2 647 168 B2 479  
36 B2 328 85 B2 243  
The calculated vibrational frequencies were scaled by 0.9495

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.