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	hartrees
Energy at 0K	-233.286317
Energy at 298.15K	-233.292621
Nuclear repulsion energy	190.952730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3022	35.60
2	A₁	3130	3001	6.36
3	A₁	3038	2912	13.95
4	A₁	2218	2126	2.08
5	A₁	1508	1446	8.30
6	A₁	1414	1355	6.69
7	A₁	1391	1334	0.58
8	A₁	1135	1088	1.86
9	A₁	1079	1034	0.93
10	A₁	769	737	0.22
11	A₁	471	452	6.47
12	A₁	96	92	1.63
13	A₂	3089	2961	0.00
14	A₂	1492	1430	0.00
15	A₂	1050	1006	0.00
16	A₂	853	818	0.00
17	A₂	557	534	0.00
18	A₂	232	222	0.00
19	A₂	143	137	0.00
20	B₁	3089	2961	44.99
21	B₁	1493	1431	17.21
22	B₁	1048	1004	0.87
23	B₁	706	677	45.61
24	B₁	238	228	2.76
25	B₁	123	118	2.72
26	B₂	3152	3021	15.16
27	B₂	3131	3001	1.24
28	B₂	3037	2912	73.00
29	B₂	1738	1666	2.45
30	B₂	1494	1433	17.95
31	B₂	1410	1351	5.34
32	B₂	1287	1234	21.71
33	B₂	1108	1062	0.60
34	B₂	946	907	42.30
35	B₂	568	545	3.10
36	B₂	220	211	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.204	1.633
H2	0.877	3.458	0.743
H3	-0.877	3.458	0.743
H4	0.000	-2.204	1.633
H5	0.877	-3.458	0.743
H6	-0.877	-3.458	0.743
C7	0.000	2.805	0.724
C8	0.000	-2.805	0.724
H9	0.000	2.462	-1.460
H10	0.000	-2.462	-1.460
C11	0.000	-0.632	-0.500
C12	0.000	0.632	-0.500
C13	0.000	1.947	-0.501
C14	0.000	-1.947	-0.501

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7700	1.7700	4.4088	5.7984	5.7984	1.0888	5.0906	3.1037	5.5982	3.5494	2.6499	2.1489	4.6677
H2	1.7700		1.7549	5.7984	6.9155	7.1347	1.0941	6.3234	2.5720	6.3769	4.3640	3.2091	2.1443	5.6151
H3	1.7700	1.7549		5.7984	7.1347	6.9155	1.0941	6.3234	2.5720	6.3769	4.3640	3.2091	2.1443	5.6151
H4	4.4088	5.7984	5.7984		1.7700	1.7700	5.0906	1.0888	5.5982	3.1037	2.6499	3.5494	4.6677	2.1489
H5	5.7984	6.9155	7.1347	1.7700		1.7549	6.3234	1.0941	6.3769	2.5720	3.2091	4.3640	5.6151	2.1443
H6	5.7984	7.1347	6.9155	1.7700	1.7549		6.3234	1.0941	6.3769	2.5720	3.2091	4.3640	5.6151	2.1443
C7	1.0888	1.0941	1.0941	5.0906	6.3234	6.3234		5.6090	2.2113	5.7015	3.6486	2.4936	1.4952	4.9071
C8	5.0906	6.3234	6.3234	1.0888	1.0941	1.0941	5.6090		5.7015	2.2113	2.4936	3.6486	4.9071	1.4952
H9	3.1037	2.5720	2.5720	5.5982	6.3769	6.3769	2.2113	5.7015		4.9237	3.2397	2.0659	1.0888	4.5123
H10	5.5982	6.3769	6.3769	3.1037	2.5720	2.5720	5.7015	2.2113	4.9237		2.0659	3.2397	4.5123	1.0888
C11	3.5494	4.3640	4.3640	2.6499	3.2091	3.2091	3.6486	2.4936	3.2397	2.0659		1.2648	2.5796	1.3148
C12	2.6499	3.2091	3.2091	3.5494	4.3640	4.3640	2.4936	3.6486	2.0659	3.2397	1.2648		1.3148	2.5796
C13	2.1489	2.1443	2.1443	4.6677	5.6151	5.6151	1.4952	4.9071	1.0888	4.5123	2.5796	1.3148		3.8945
C14	4.6677	5.6151	5.6151	2.1489	2.1443	2.1443	4.9071	1.4952	4.5123	1.0888	1.3148	2.5796	3.8945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.361	H1	C7	H3	108.361
H1	C7	C13	111.566	H2	C7	H3	106.646
H2	C7	C13	110.866	H3	C7	C13	110.866
H4	C8	H5	108.361	H4	C8	H6	108.361
H4	C8	C14	111.566	H5	C8	H6	106.646
H5	C8	C14	110.866	H6	C8	C14	110.866
C7	C13	H9	116.810	C7	C13	C12	124.976
C8	C14	H10	116.810	C8	C14	C11	124.976
H9	C13	C12	118.214	H10	C14	C11	118.214
C11	C12	C13	179.991	C12	C11	C14	179.991

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

using model chemistry: B1B95/6-311G*

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	H	0.234
2	H	0.231
3	H	0.231
4	H	0.234
5	H	0.231
6	H	0.231
7	C	-0.668
8	C	-0.668
9	H	0.220
10	H	0.220
11	C	0.058
12	C	0.058
13	C	-0.305
14	C	-0.305

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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