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

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

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3119 22 A1 3097  
2 A1 3054 39 A1 3015  
3 A1 3042 12 A1 3030  
4 A1 3029 14 A1 3015  
5 A1 1643 21 A1 1622  
6 A1 1577 7 A1 1570  
7 A1 1374 -18 A1 1392  
8 A1 1284 -30 A1 1314  
9 A1 1233 51 A1 1182  
10 A1 1050 -33 A1 1083  
11 A1 860 -276 A1 1136  
12 A1 375 -18 A1 393  
13 A1 155 -12 A1 167  
14 A2 1005 27 A2 978  
15 A2 948 28 A2 920  
16 A2 898 15 A2 883  
17 A2 711 2 A2 709  
18 A2 319 -12 A2 331  
19 A2 148 -116 A2 264  
20 B1 993 3 B1 990  
21 B1 901 -9 B1 910  
22 B1 821 3 B1 818  
23 B1 584 -5 B1 589  
24 B1 98 -260 B1 358  
25 B2 3119 19 B2 3100  
26 B2 3043 -37 B2 3080  
27 B2 3029 -21 B2 3050  
28 B2 3022 -28 B2 3050  
29 B2 1629 17 B2 1612  
30 B2 1423 -29 B2 1452  
31 B2 1327 -28 B2 1355  
32 B2 1247 -33 B2 1280  
33 B2 1163 15 B2 1148  
34 B2 924 -26 B2 950  
35 B2 657 178 B2 479  
36 B2 329 86 B2 243  
The calculated vibrational frequencies were scaled by 0.9547

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.