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

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

mPW1PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3133 36 A1 3097  
2 A1 3070 55 A1 3015  
3 A1 3058 28 A1 3030  
4 A1 3036 21 A1 3015  
5 A1 1644 22 A1 1622  
6 A1 1572 2 A1 1570  
7 A1 1368 -24 A1 1392  
8 A1 1281 -33 A1 1314  
9 A1 1228 46 A1 1182  
10 A1 1053 -30 A1 1083  
11 A1 865 -271 A1 1136  
12 A1 378 -15 A1 393  
13 A1 156 -11 A1 167  
14 A2 1004 26 A2 978  
15 A2 957 37 A2 920  
16 A2 908 25 A2 883  
17 A2 708 -1 A2 709  
18 A2 324 -7 A2 331  
19 A2 167 -97 A2 264  
20 B1 984 -6 B1 990  
21 B1 911 1 B1 910  
22 B1 816 -2 B1 818  
23 B1 581 -8 B1 589  
24 B1 101 -257 B1 358  
25 B2 3133 33 B2 3100  
26 B2 3059 -21 B2 3080  
27 B2 3040 -10 B2 3050  
28 B2 3035 -15 B2 3050  
29 B2 1628 16 B2 1612  
30 B2 1422 -30 B2 1452  
31 B2 1323 -32 B2 1355  
32 B2 1248 -32 B2 1280  
33 B2 1165 17 B2 1148  
34 B2 925 -25 B2 950  
35 B2 659 180 B2 479  
36 B2 335 92 B2 243  
The calculated vibrational frequencies were scaled by 0.9583

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.