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	hartrees
Energy at 0K	-231.858555
Energy at 298.15K	-231.865338
HF Energy	-231.858555
Nuclear repulsion energy	191.903398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	2977	22.89
2	A₁	3250	2945	13.97
3	A₁	3157	2861	15.52
4	A₁	2348	2128	1.84
5	A₁	1612	1461	7.32
6	A₁	1535	1392	3.38
7	A₁	1501	1361	0.24
8	A₁	1199	1087	3.14
9	A₁	1152	1044	1.17
10	A₁	816	739	0.68
11	A₁	507	459	9.69
12	A₁	106	96	1.89
13	A₂	3199	2900	0.00
14	A₂	1598	1448	0.00
15	A₂	1159	1051	0.00
16	A₂	952	863	0.00
17	A₂	614	557	0.00
18	A₂	253	229	0.00
19	A₂	170	154	0.00
20	B₁	3200	2900	55.59
21	B₁	1599	1449	11.01
22	B₁	1160	1051	5.61
23	B₁	794	720	39.07
24	B₁	260	236	5.20
25	B₁	145	132	3.29
26	B₂	3285	2978	13.58
27	B₂	3249	2945	7.01
28	B₂	3156	2860	97.25
29	B₂	1851	1678	0.06
30	B₂	1601	1451	11.75
31	B₂	1530	1387	23.91
32	B₂	1387	1257	27.88
33	B₂	1188	1077	1.15
34	B₂	989	897	30.84
35	B₂	633	574	2.26
36	B₂	251	228	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.157	1.628
H2	0.873	3.411	0.760
H3	-0.873	3.411	0.760
H4	0.000	-2.157	1.628
H5	0.873	-3.411	0.760
H6	-0.873	-3.411	0.760
C7	0.000	2.768	0.738
C8	0.000	-2.768	0.738
H9	0.000	2.437	-1.450
H10	0.000	-2.437	-1.450
C11	0.000	-0.628	-0.516
C12	0.000	0.628	-0.516
C13	0.000	1.925	-0.505
C14	0.000	-1.925	-0.505

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7576	1.7576	4.3138	5.7023	5.7023	1.0801	5.0044	3.0915	5.5303	3.5149	2.6336	2.1456	4.6059
H2	1.7576		1.7461	5.7023	6.8216	7.0415	1.0847	6.2397	2.5680	6.3123	4.3246	3.1833	2.1372	5.5528
H3	1.7576	1.7461		5.7023	7.0415	6.8216	1.0847	6.2397	2.5680	6.3123	4.3246	3.1833	2.1372	5.5528
H4	4.3138	5.7023	5.7023		1.7576	1.7576	5.0044	1.0801	5.5303	3.0915	2.6336	3.5149	4.6059	2.1456
H5	5.7023	6.8216	7.0415	1.7576		1.7461	6.2397	1.0847	6.3123	2.5680	3.1833	4.3246	5.5528	2.1372
H6	5.7023	7.0415	6.8216	1.7576	1.7461		6.2397	1.0847	6.3123	2.5680	3.1833	4.3246	5.5528	2.1372
C7	1.0801	1.0847	1.0847	5.0044	6.2397	6.2397		5.5351	2.2126	5.6458	3.6196	2.4796	1.5008	4.8544
C8	5.0044	6.2397	6.2397	1.0801	1.0847	1.0847	5.5351		5.6458	2.2126	2.4796	3.6196	4.8544	1.5008
H9	3.0915	2.5680	2.5680	5.5303	6.3123	6.3123	2.2126	5.6458		4.8743	3.2045	2.0361	1.0754	4.4637
H10	5.5303	6.3123	6.3123	3.0915	2.5680	2.5680	5.6458	2.2126	4.8743		2.0361	3.2045	4.4637	1.0754
C11	3.5149	4.3246	4.3246	2.6336	3.1833	3.1833	3.6196	2.4796	3.2045	2.0361		1.2561	2.5533	1.2972
C12	2.6336	3.1833	3.1833	3.5149	4.3246	4.3246	2.4796	3.6196	2.0361	3.2045	1.2561		1.2972	2.5533
C13	2.1456	2.1372	2.1372	4.6059	5.5528	5.5528	1.5008	4.8544	1.0754	4.4637	2.5533	1.2972		3.8505
C14	4.6059	5.5528	5.5528	2.1456	2.1372	2.1372	4.8544	1.5008	4.4637	1.0754	1.2972	2.5533	3.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.565	H1	C7	H3	108.565
H1	C7	C13	111.432	H2	C7	H3	107.205
H2	C7	C13	110.474	H3	C7	C13	110.474
H4	C8	H5	108.565	H4	C8	H6	108.565
H4	C8	C14	111.432	H5	C8	H6	107.205
H5	C8	C14	110.474	H6	C8	C14	110.474
C7	C13	H9	117.430	C7	C13	C12	124.642
C8	C14	H10	117.430	C8	C14	C11	124.642
H9	C13	C12	117.928	H10	C14	C11	117.928
C11	C12	C13	179.499	C12	C11	C14	179.499

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

using model chemistry: HF/Def2TZVPP

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	0.073
2	H	0.063
3	H	0.063
4	H	0.073
5	H	0.063
6	H	0.063
7	C	-0.126
8	C	-0.126
9	H	0.071
10	H	0.071
11	C	-0.064
12	C	-0.064
13	C	-0.081
14	C	-0.081

<r²>	261.096
(<r²>)^1/2	16.158

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

using model chemistry: HF/Def2TZVPP

States and conformations

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