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

MP2/6-31G

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 3259 3119   22 A1   3097  
2 A1 3182 3044   29 A1   3015  
3 A1 3162 3025   -5 A1   3030  
4 A1 3157 3021   6 A1   3015  
5 A1 1699 1626   4 A1   1622  
6 A1 1619 1549   -21 A1   1570  
7 A1 1480 1416   24 A1   1392  
8 A1 1390 1330   16 A1   1314  
9 A1 1332 1275   93 A1   1182  
10 A1 1133 1084   1 A1   1083  
11 A1 901 862   -274 A1   1136  
12 A1 398 381   -12 A1   393  
13 A1 170 163   -4 A1   167  
14 A2 1003 959   -19 A2   978  
15 A2 922 882   -38 A2   920  
16 A2 910 871   -12 A2   883  
17 A2 692 662   -47 A2   709  
18 A2 318 304   -27 A2   331  
19 A2 113 108   -156 A2   264  
20 B1 1010 966   -24 B1   990  
21 B1 913 874   -36 B1   910  
22 B1 812 777   -41 B1   818  
23 B1 581 556   -33 B1   589  
24 B1 87 83   -275 B1   358  
25 B2 3259 3118   18 B2   3100  
26 B2 3169 3032   -48 B2   3080  
27 B2 3157 3021   -29 B2   3050  
28 B2 3133 2997   -53 B2   3050  
29 B2 1674 1602   -10 B2   1612  
30 B2 1534 1468   16 B2   1452  
31 B2 1432 1370   15 B2   1355  
32 B2 1351 1293   13 B2   1280  
33 B2 1241 1187   39 B2   1148  
34 B2 987 944   -6 B2   950  
35 B2 700 669   190 B2   479  
36 B2 357 342   99 B2   243  
The calculated vibrational frequencies were scaled by 0.9568

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.