return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

B3LYPultrafine/6-31G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3248 3111   14 A1   3097  
2 A1 3182 3048   33 A1   3015  
3 A1 3169 3036   6 A1   3030  
4 A1 3161 3029   14 A1   3015  
5 A1 1710 1638   16 A1   1622  
6 A1 1644 1575   5 A1   1570  
7 A1 1455 1394   2 A1   1392  
8 A1 1359 1302   -12 A1   1314  
9 A1 1301 1247   65 A1   1182  
10 A1 1112 1065   -18 A1   1083  
11 A1 901 863   -273 A1   1136  
12 A1 394 378   -15 A1   393  
13 A1 167 160   -7 A1   167  
14 A2 1047 1003   25 A2   978  
15 A2 983 941   21 A2   920  
16 A2 924 885   2 A2   883  
17 A2 733 703   -6 A2   709  
18 A2 334 320   -11 A2   331  
19 A2 161 155   -109 A2   264  
20 B1 1033 989   -1 B1   990  
21 B1 926 887   -23 B1   910  
22 B1 852 816   -2 B1   818  
23 B1 608 583   -6 B1   589  
24 B1 107 103   -255 B1   358  
25 B2 3247 3111   11 B2   3100  
26 B2 3169 3036   -44 B2   3080  
27 B2 3162 3029   -21 B2   3050  
28 B2 3147 3015   -35 B2   3050  
29 B2 1702 1631   19 B2   1612  
30 B2 1509 1446   -6 B2   1452  
31 B2 1406 1347   -8 B2   1355  
32 B2 1321 1265   -15 B2   1280  
33 B2 1226 1175   27 B2   1148  
34 B2 973 932   -18 B2   950  
35 B2 689 660   181 B2   479  
36 B2 352 337   94 B2   243  
The calculated vibrational frequencies were scaled by 0.958

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.