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

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

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3141 44 A1 3097  
2 A1 3072 57 A1 3015  
3 A1 3051 21 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1624 2 A1 1622  
6 A1 1541 -29 A1 1570  
7 A1 1363 -29 A1 1392  
8 A1 1271 -43 A1 1314  
9 A1 1216 34 A1 1182  
10 A1 1043 -40 A1 1083  
11 A1 860 -276 A1 1136  
12 A1 371 -22 A1 393  
13 A1 158 -9 A1 167  
14 A2 976 -2 A2 978  
15 A2 904 -16 A2 920  
16 A2 866 -17 A2 883  
17 A2 680 -29 A2 709  
18 A2 306 -25 A2 331  
19 A2 136 -128 A2 264  
20 B1 971 -19 B1 990  
21 B1 868 -42 B1 910  
22 B1 794 -24 B1 818  
23 B1 571 -18 B1 589  
24 B1 95 -263 B1 358  
25 B2 3140 40 B2 3100  
26 B2 3059 -21 B2 3080  
27 B2 3036 -14 B2 3050  
28 B2 3030 -20 B2 3050  
29 B2 1600 -12 B2 1612  
30 B2 1415 -37 B2 1452  
31 B2 1312 -43 B2 1355  
32 B2 1234 -46 B2 1280  
33 B2 1155 7 B2 1148  
34 B2 920 -30 B2 950  
35 B2 648 169 B2 479  
36 B2 330 87 B2 243  
The calculated vibrational frequencies were scaled by 0.9525

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.