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

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

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3113 16 A1 3097  
2 A1 3052 37 A1 3015  
3 A1 3041 11 A1 3030  
4 A1 3023 8 A1 3015  
5 A1 1642 20 A1 1622  
6 A1 1573 3 A1 1570  
7 A1 1374 -18 A1 1392  
8 A1 1288 -26 A1 1314  
9 A1 1233 51 A1 1182  
10 A1 1056 -27 A1 1083  
11 A1 863 -273 A1 1136  
12 A1 378 -15 A1 393  
13 A1 156 -11 A1 167  
14 A2 1000 22 A2 978  
15 A2 947 27 A2 920  
16 A2 897 14 A2 883  
17 A2 708 -1 A2 709  
18 A2 319 -12 A2 331  
19 A2 146 -118 A2 264  
20 B1 989 -1 B1 990  
21 B1 901 -9 B1 910  
22 B1 814 -4 B1 818  
23 B1 581 -8 B1 589  
24 B1 97 -261 B1 358  
25 B2 3113 13 B2 3100  
26 B2 3040 -40 B2 3080  
27 B2 3024 -26 B2 3050  
28 B2 3020 -30 B2 3050  
29 B2 1628 16 B2 1612  
30 B2 1426 -26 B2 1452  
31 B2 1330 -25 B2 1355  
32 B2 1252 -28 B2 1280  
33 B2 1167 19 B2 1148  
34 B2 927 -23 B2 950  
35 B2 661 182 B2 479  
36 B2 333 90 B2 243  
The calculated vibrational frequencies were scaled by 0.9567

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.