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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3136 39 A1 3097  
2 A1 3069 54 A1 3015  
3 A1 3058 28 A1 3030  
4 A1 3051 36 A1 3015  
5 A1 1607 -15 A1 1622  
6 A1 1557 -13 A1 1570  
7 A1 1399 7 A1 1392  
8 A1 1307 -7 A1 1314  
9 A1 1253 71 A1 1182  
10 A1 1076 -7 A1 1083  
11 A1 870 -266 A1 1136  
12 A1 386 -7 A1 393  
13 A1 157 -10 A1 167  
14 A2 1003 25 A2 978  
15 A2 944 24 A2 920  
16 A2 890 7 A2 883  
17 A2 707 -2 A2 709  
18 A2 320 -11 A2 331  
19 A2 153 -111 A2 264  
20 B1 992 2 B1 990  
21 B1 893 -17 B1 910  
22 B1 821 3 B1 818  
23 B1 586 -3 B1 589  
24 B1 103 -255 B1 358  
25 B2 3136 36 B2 3100  
26 B2 3056 -24 B2 3080  
27 B2 3052 2 B2 3050  
28 B2 3037 -13 B2 3050  
29 B2 1610 -2 B2 1612  
30 B2 1453 1 B2 1452  
31 B2 1357 2 B2 1355  
32 B2 1277 -3 B2 1280  
33 B2 1183 35 B2 1148  
34 B2 944 -6 B2 950  
35 B2 674 195 B2 479  
36 B2 345 102 B2 243  
The calculated vibrational frequencies were scaled by 0.997

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.