return to home page

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

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

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 23 A1 3097  
2 A1 3055 40 A1 3015  
3 A1 3043 13 A1 3030  
4 A1 3028 13 A1 3015  
5 A1 1638 16 A1 1622  
6 A1 1567 -3 A1 1570  
7 A1 1373 -19 A1 1392  
8 A1 1284 -30 A1 1314  
9 A1 1232 50 A1 1182  
10 A1 1054 -29 A1 1083  
11 A1 862 -274 A1 1136  
12 A1 375 -18 A1 393  
13 A1 155 -12 A1 167  
14 A2 991 13 A2 978  
15 A2 938 18 A2 920  
16 A2 893 10 A2 883  
17 A2 697 -12 A2 709  
18 A2 317 -14 A2 331  
19 A2 140 -124 A2 264  
20 B1 979 -11 B1 990  
21 B1 897 -13 B1 910  
22 B1 808 -10 B1 818  
23 B1 574 -15 B1 589  
24 B1 97 -261 B1 358  
25 B2 3120 20 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3024 -26 B2 3050  
29 B2 1623 11 B2 1612  
30 B2 1425 -27 B2 1452  
31 B2 1326 -29 B2 1355  
32 B2 1247 -33 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 925 -25 B2 950  
35 B2 657 178 B2 479  
36 B2 332 89 B2 243  
The calculated vibrational frequencies were scaled by 0.9518

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.