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	hartrees
Energy at 0K	-233.293496
Energy at 298.15K	-233.299604
HF Energy	-233.293496
Nuclear repulsion energy	189.662319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	3029	0.00
2	A_g	3049	3009	0.00
3	A_g	2956	2917	0.00
4	A_g	2137	2109	0.00
5	A_g	1463	1444	0.00
6	A_g	1371	1354	0.00
7	A_g	1349	1331	0.00
8	A_g	1089	1074	0.00
9	A_g	1046	1032	0.00
10	A_g	745	735	0.00
11	A_g	509	502	0.00
12	A_g	190	188	0.00
13	A_u	3000	2961	38.60
14	A_u	1449	1430	11.29
15	A_u	1021	1007	0.59
16	A_u	827	816	39.72
17	A_u	316	312	0.08
18	A_u	144	142	0.37
19	A_u	103	101	4.31
20	B_g	3000	2961	0.00
21	B_g	1449	1430	0.00
22	B_g	1018	1005	0.00
23	B_g	684	675	0.00
24	B_g	517	511	0.00
25	B_g	140	139	0.00
26	B_u	3069	3029	50.12
27	B_u	3049	3010	4.42
28	B_u	2955	2917	99.02
29	B_u	1666	1644	7.83
30	B_u	1451	1432	25.26
31	B_u	1371	1353	10.89
32	B_u	1267	1250	23.16
33	B_u	1082	1068	3.77
34	B_u	914	903	46.44
35	B_u	521	514	10.11
36	B_u	97	96	2.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.633	0.000
C2	-0.007	-0.633	0.000
C3	-0.007	1.956	0.000
C4	0.007	-1.956	0.000
C5	-1.253	2.798	0.000
C6	1.253	-2.798	0.000
H7	0.946	2.488	0.000
H8	-0.946	-2.488	0.000
H9	-2.152	2.177	0.000
H10	2.152	-2.177	0.000
H11	-1.280	3.452	0.881
H12	-1.280	3.452	-0.881
H13	1.280	-3.452	0.881
H14	1.280	-3.452	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2668	1.3224	2.5891	2.5043	3.6503	2.0789	3.2636	2.6543	3.5358	3.2215	3.2215	4.3691	4.3691
C2	1.2668		2.5891	1.3224	3.6503	2.5043	3.2636	2.0789	3.5358	2.6543	4.3691	4.3691	3.2215	3.2215
C3	1.3224	2.5891		3.9115	1.5038	4.9175	1.0918	4.5419	2.1566	4.6630	2.1532	2.1532	5.6284	5.6284
C4	2.5891	1.3224	3.9115		4.9175	1.5038	4.5419	1.0918	4.6630	2.1566	5.6284	5.6284	2.1532	2.1532
C5	2.5043	3.6503	1.5038	4.9175		6.1308	2.2210	5.2944	1.0923	6.0286	1.0979	1.0979	6.8009	6.8009
C6	3.6503	2.5043	4.9175	1.5038	6.1308		5.2944	2.2210	6.0286	1.0923	6.8009	6.8009	1.0979	1.0979
H7	2.0789	3.2636	1.0918	4.5419	2.2210	5.2944		5.3236	3.1140	4.8185	2.5812	2.5812	6.0144	6.0144
H8	3.2636	2.0789	4.5419	1.0918	5.2944	2.2210	5.3236		4.8185	3.1140	6.0144	6.0144	2.5812	2.5812
H9	2.6543	3.5358	2.1566	4.6630	1.0923	6.0286	3.1140	4.8185		6.1228	1.7783	1.7783	6.6518	6.6518
H10	3.5358	2.6543	4.6630	2.1566	6.0286	1.0923	4.8185	3.1140	6.1228		6.6518	6.6518	1.7783	1.7783
H11	3.2215	4.3691	2.1532	5.6284	1.0979	6.8009	2.5812	6.0144	1.7783	6.6518		1.7620	7.3638	7.5716
H12	3.2215	4.3691	2.1532	5.6284	1.0979	6.8009	2.5812	6.0144	1.7783	6.6518	1.7620		7.5716	7.3638
H13	4.3691	3.2215	5.6284	2.1532	6.8009	1.0979	6.0144	2.5812	6.6518	1.7783	7.3638	7.5716		1.7620
H14	4.3691	3.2215	5.6284	2.1532	6.8009	1.0979	6.0144	2.5812	6.6518	1.7783	7.5716	7.3638	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.172	C1	C3	C5	124.606
C1	C3	H7	118.539	C2	C1	C3	178.172
C2	C4	C6	124.606	C2	C4	H8	118.539
C3	C5	H9	111.357	C3	C5	H11	110.729
C3	C5	H12	110.729	C4	C6	H10	111.357
C4	C6	H13	110.729	C4	C6	H14	110.729
C5	C3	H7	116.855	C6	C4	H8	116.855
H9	C5	H11	108.542	H9	C5	H12	108.542
H10	C6	H13	108.542	H10	C6	H14	108.542
H11	C5	H12	106.792	H13	C6	H14	106.792

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.275
2	C	0.275
3	C	-0.374
4	C	-0.374
5	C	-0.386
6	C	-0.386
7	H	0.120
8	H	0.120
9	H	0.114
10	H	0.114
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

	x	y	z
x	9.784	-2.647	0.000
y	-2.647	23.836	0.000
z	0.000	0.000	8.010

<r²>	275.647
(<r²>)^1/2	16.603

All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)