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	hartrees
Energy at 0K	-231.853506
Energy at 298.15K	-231.860314
Nuclear repulsion energy	191.903937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	2987	20.46
2	A₁	3246	2955	13.55
3	A₁	3153	2871	15.51
4	A₁	2347	2136	2.30
5	A₁	1611	1467	7.68
6	A₁	1535	1398	3.70
7	A₁	1500	1366	0.41
8	A₁	1199	1092	3.08
9	A₁	1151	1048	1.16
10	A₁	815	742	0.66
11	A₁	506	461	9.96
12	A₁	106	97	1.97
13	A₂	3195	2909	0.00
14	A₂	1598	1455	0.00
15	A₂	1160	1056	0.00
16	A₂	950	865	0.00
17	A₂	614	559	0.00
18	A₂	253	230	0.00
19	A₂	173	157	0.00
20	B₁	3195	2909	53.32
21	B₁	1599	1456	10.78
22	B₁	1161	1057	5.75
23	B₁	795	723	38.64
24	B₁	260	237	5.25
25	B₁	148	135	3.47
26	B₂	3282	2988	13.91
27	B₂	3245	2955	6.83
28	B₂	3152	2870	96.76
29	B₂	1849	1683	0.02
30	B₂	1601	1457	12.13
31	B₂	1529	1392	23.80
32	B₂	1387	1263	28.33
33	B₂	1188	1082	1.07
34	B₂	989	901	31.12
35	B₂	631	575	2.25
36	B₂	250	228	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.193	1.626
H2	0.874	3.436	0.740
H3	-0.874	3.436	0.740
H4	0.000	-2.193	1.626
H5	0.874	-3.436	0.740
H6	-0.874	-3.436	0.740
C7	0.000	2.793	0.728
C8	0.000	-2.793	0.728
H9	0.000	2.436	-1.454
H10	0.000	-2.436	-1.454
C11	0.000	-0.630	-0.500
C12	0.000	0.630	-0.500
C13	0.000	1.931	-0.503
C14	0.000	-1.931	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7590	1.7590	4.3858	5.7648	5.7648	1.0806	5.0660	3.0899	5.5603	3.5341	2.6389	2.1453	4.6409
H2	1.7590		1.7477	5.7648	6.8719	7.0906	1.0851	6.2897	2.5646	6.3293	4.3397	3.1898	2.1388	5.5776
H3	1.7590	1.7477		5.7648	7.0906	6.8719	1.0851	6.2897	2.5646	6.3293	4.3397	3.1898	2.1388	5.5776
H4	4.3858	5.7648	5.7648		1.7590	1.7590	5.0660	1.0806	5.5603	3.0899	2.6389	3.5341	4.6409	2.1453
H5	5.7648	6.8719	7.0906	1.7590		1.7477	6.2897	1.0851	6.3293	2.5646	3.1898	4.3397	5.5776	2.1388
H6	5.7648	7.0906	6.8719	1.7590	1.7477		6.2897	1.0851	6.3293	2.5646	3.1898	4.3397	5.5776	2.1388
C7	1.0806	1.0851	1.0851	5.0660	6.2897	6.2897		5.5856	2.2105	5.6658	3.6362	2.4869	1.5024	4.8812
C8	5.0660	6.2897	6.2897	1.0806	1.0851	1.0851	5.5856		5.6658	2.2105	2.4869	3.6362	4.8812	1.5024
H9	3.0899	2.5646	2.5646	5.5603	6.3293	6.3293	2.2105	5.6658		4.8724	3.2112	2.0427	1.0770	4.4693
H10	5.5603	6.3293	6.3293	3.0899	2.5646	2.5646	5.6658	2.2105	4.8724		2.0427	3.2112	4.4693	1.0770
C11	3.5341	4.3397	4.3397	2.6389	3.1898	3.1898	3.6362	2.4869	3.2112	2.0427		1.2600	2.5608	1.3008
C12	2.6389	3.1898	3.1898	3.5341	4.3397	4.3397	2.4869	3.6362	2.0427	3.2112	1.2600		1.3008	2.5608
C13	2.1453	2.1388	2.1388	4.6409	5.5776	5.5776	1.5024	4.8812	1.0770	4.4693	2.5608	1.3008		3.8615
C14	4.6409	5.5776	5.5776	2.1453	2.1388	2.1388	4.8812	1.5024	4.4693	1.0770	1.3008	2.5608	3.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.627	H1	C7	H3	108.627
H1	C7	C13	111.264	H2	C7	H3	107.285
H2	C7	C13	110.461	H3	C7	C13	110.461
H4	C8	H5	108.627	H4	C8	H6	108.627
H4	C8	C14	111.264	H5	C8	H6	107.285
H5	C8	C14	110.461	H6	C8	C14	110.461
C7	C13	H9	116.997	C7	C13	C12	124.883
C8	C14	H10	116.997	C8	C14	C11	124.883
H9	C13	C12	118.120	H10	C14	C11	118.120
C11	C12	C13	179.869	C12	C11	C14	179.869

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

using model chemistry: HF/aug-cc-pVTZ

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	0.263
2	H	0.272
3	H	0.272
4	H	0.263
5	H	0.272
6	H	0.272
7	C	-0.828
8	C	-0.828
9	H	0.155
10	H	0.155
11	C	0.854
12	C	0.854
13	C	-0.989
14	C	-0.989

<r²>	261.094
(<r²>)^1/2	16.158

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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