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	hartrees
Energy at 0K	-233.278005
Energy at 298.15K	-233.284355
HF Energy	-233.278005
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	3020	0.00
2	A_g	3164	3001	0.00
3	A_g	3059	2901	0.00
4	A_g	2260	2143	0.00
5	A_g	1524	1445	0.00
6	A_g	1442	1367	0.00
7	A_g	1417	1344	0.00
8	A_g	1138	1080	0.00
9	A_g	1092	1036	0.00
10	A_g	779	739	0.00
11	A_g	541	513	0.00
12	A_g	206	195	0.00
13	A_u	3119	2959	41.70
14	A_u	1518	1440	14.79
15	A_u	1073	1018	0.14
16	A_u	871	826	43.90
17	A_u	338	321	0.10
18	A_u	164	156	0.34
19	A_u	105	100	2.93
20	B_g	3119	2959	0.00
21	B_g	1518	1440	0.00
22	B_g	1072	1017	0.00
23	B_g	732	694	0.00
24	B_g	570	541	0.00
25	B_g	140	133	0.00
26	B_u	3184	3020	42.91
27	B_u	3164	3001	8.24
28	B_u	3058	2900	85.61
29	B_u	1771	1680	4.32
30	B_u	1513	1435	16.63
31	B_u	1439	1365	11.88
32	B_u	1321	1253	21.82
33	B_u	1130	1072	5.28
34	B_u	956	906	37.11
35	B_u	538	511	8.89
36	B_u	112	106	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.635	0.000
C2	-0.006	-0.635	0.000
C3	-0.006	1.950	0.000
C4	0.006	-1.950	0.000
C5	-1.253	2.791	0.000
C6	1.253	-2.791	0.000
H7	0.947	2.478	0.000
H8	-0.947	-2.478	0.000
H9	-2.151	2.170	0.000
H10	2.151	-2.170	0.000
H11	-1.279	3.443	0.882
H12	-1.279	3.443	-0.882
H13	1.279	-3.443	0.882
H14	1.279	-3.443	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2704	1.3152	2.5855	2.4965	3.6461	2.0695	3.2562	2.6474	3.5312	3.2113	3.2113	4.3622	4.3622
C2	1.2704		2.5855	1.3152	3.6461	2.4965	3.2562	2.0695	3.5312	2.6474	4.3622	4.3622	3.2113	3.2113
C3	1.3152	2.5855		3.9007	1.5036	4.9057	1.0897	4.5276	2.1565	4.6506	2.1509	2.1509	5.6139	5.6139
C4	2.5855	1.3152	3.9007		4.9057	1.5036	4.5276	1.0897	4.6506	2.1565	5.6139	5.6139	2.1509	2.1509
C5	2.4965	3.6461	1.5036	4.9057		6.1187	2.2219	5.2783	1.0928	6.0163	1.0968	1.0968	6.7861	6.7861
C6	3.6461	2.4965	4.9057	1.5036	6.1187		5.2783	2.2219	6.0163	1.0928	6.7861	6.7861	1.0968	1.0968
H7	2.0695	3.2562	1.0897	4.5276	2.2219	5.2783		5.3063	3.1139	4.8014	2.5817	2.5817	5.9956	5.9956
H8	3.2562	2.0695	4.5276	1.0897	5.2783	2.2219	5.3063		4.8014	3.1139	5.9956	5.9956	2.5817	2.5817
H9	2.6474	3.5312	2.1565	4.6506	1.0928	6.0163	3.1139	4.8014		6.1108	1.7774	1.7774	6.6368	6.6368
H10	3.5312	2.6474	4.6506	2.1565	6.0163	1.0928	4.8014	3.1139	6.1108		6.6368	6.6368	1.7774	1.7774
H11	3.2113	4.3622	2.1509	5.6139	1.0968	6.7861	2.5817	5.9956	1.7774	6.6368		1.7637	7.3456	7.5544
H12	3.2113	4.3622	2.1509	5.6139	1.0968	6.7861	2.5817	5.9956	1.7774	6.6368	1.7637		7.5544	7.3456
H13	4.3622	3.2113	5.6139	2.1509	6.7861	1.0968	5.9956	2.5817	6.6368	1.7774	7.3456	7.5544		1.7637
H14	4.3622	3.2113	5.6139	2.1509	6.7861	1.0968	5.9956	2.5817	6.6368	1.7774	7.5544	7.3456	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.932	C1	C3	C5	124.525
C1	C3	H7	118.458	C2	C1	C3	178.932
C2	C4	C6	124.525	C2	C4	H8	118.458
C3	C5	H9	111.334	C3	C5	H11	110.638
C3	C5	H12	110.638	C4	C6	H10	111.334
C4	C6	H13	110.638	C4	C6	H14	110.638
C5	C3	H7	117.017	C6	C4	H8	117.017
H9	C5	H11	108.534	H9	C5	H12	108.534
H10	C6	H13	108.534	H10	C6	H14	108.534
H11	C5	H12	107.029	H13	C6	H14	107.029

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

using model chemistry: wB97X-D/6-31G*

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	0.178
2	C	0.178
3	C	-0.382
4	C	-0.382
5	C	-0.527
6	C	-0.527
7	H	0.184
8	H	0.184
9	H	0.187
10	H	0.187
11	H	0.180
12	H	0.180
13	H	0.180
14	H	0.180

	x	y	z
x	7.119	-1.938	0.000
y	-1.938	20.871	0.000
z	0.000	0.000	5.188

<r²>	274.699
(<r²>)^1/2	16.574

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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