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	hartrees
Energy at 0K	-233.295055
Energy at 298.15K	-233.301194
HF Energy	-233.295055
Nuclear repulsion energy	190.096645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	3033	38.36
2	A₁	3055	3011	4.93
3	A₁	2963	2920	15.33
4	A₁	2148	2117	2.12
5	A₁	1468	1447	6.57
6	A₁	1377	1357	4.42
7	A₁	1357	1338	0.48
8	A₁	1094	1078	2.70
9	A₁	1058	1043	0.30
10	A₁	751	740	0.42
11	A₁	465	459	6.84
12	A₁	89	87	1.88
13	A₂	3008	2965	0.00
14	A₂	1453	1432	0.00
15	A₂	1025	1010	0.00
16	A₂	823	811	0.00
17	A₂	536	528	0.00
18	A₂	223	220	0.00
19	A₂	135	133	0.00
20	B₁	3008	2965	42.62
21	B₁	1454	1433	13.77
22	B₁	1021	1007	1.05
23	B₁	683	673	41.72
24	B₁	226	223	2.93
25	B₁	115	114	3.08
26	B₂	3077	3032	14.07
27	B₂	3056	3012	1.21
28	B₂	2962	2920	79.11
29	B₂	1672	1647	1.80
30	B₂	1455	1434	19.57
31	B₂	1376	1356	6.95
32	B₂	1264	1246	20.65
33	B₂	1074	1058	1.17
34	B₂	916	903	44.67
35	B₂	549	541	2.83
36	B₂	208	205	0.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.193	1.640
H2	0.882	3.463	0.757
H3	-0.882	3.463	0.757
H4	0.000	-2.193	1.640
H5	0.882	-3.463	0.757
H6	-0.882	-3.463	0.757
C7	0.000	2.808	0.735
C8	0.000	-2.808	0.735
H9	0.000	2.484	-1.462
H10	0.000	-2.484	-1.462
C11	0.000	-0.634	-0.512
C12	0.000	0.634	-0.512
C13	0.000	1.957	-0.505
C14	0.000	-1.957	-0.505

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7802	1.7802	4.3867	5.7925	5.7925	1.0935	5.0823	3.1157	5.6125	3.5530	2.6576	2.1577	4.6717
H2	1.7802		1.7641	5.7925	6.9263	7.1474	1.0991	6.3326	2.5814	6.4088	4.3789	3.2240	2.1541	5.6346
H3	1.7802	1.7641		5.7925	7.1474	6.9263	1.0991	6.3326	2.5814	6.4088	4.3789	3.2240	2.1541	5.6346
H4	4.3867	5.7925	5.7925		1.7802	1.7802	5.0823	1.0935	5.6125	3.1157	2.6576	3.5530	4.6717	2.1577
H5	5.7925	6.9263	7.1474	1.7802		1.7641	6.3326	1.0991	6.4088	2.5814	3.2240	4.3789	5.6346	2.1541
H6	5.7925	7.1474	6.9263	1.7802	1.7641		6.3326	1.0991	6.4088	2.5814	3.2240	4.3789	5.6346	2.1541
C7	1.0935	1.0991	1.0991	5.0823	6.3326	6.3326		5.6155	2.2213	5.7299	3.6607	2.5063	1.5040	4.9234
C8	5.0823	6.3326	6.3326	1.0935	1.0991	1.0991	5.6155		5.7299	2.2213	2.5063	3.6607	4.9234	1.5040
H9	3.1157	2.5814	2.5814	5.6125	6.4088	6.4088	2.2213	5.7299		4.9679	3.2594	2.0799	1.0929	4.5429
H10	5.6125	6.4088	6.4088	3.1157	2.5814	2.5814	5.7299	2.2213	4.9679		2.0799	3.2594	4.5429	1.0929
C11	3.5530	4.3789	4.3789	2.6576	3.2240	3.2240	3.6607	2.5063	3.2594	2.0799		1.2677	2.5908	1.3231
C12	2.6576	3.2240	3.2240	3.5530	4.3789	4.3789	2.5063	3.6607	2.0799	3.2594	1.2677		1.3231	2.5908
C13	2.1577	2.1541	2.1541	4.6717	5.6346	5.6346	1.5040	4.9234	1.0929	4.5429	2.5908	1.3231		3.9138
C14	4.6717	5.6346	5.6346	2.1577	2.1541	2.1541	4.9234	1.5040	4.5429	1.0929	1.3231	2.5908	3.9138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.565	H1	C7	H3	108.565
H1	C7	C13	111.363	H2	C7	H3	106.742
H2	C7	C13	110.728	H3	C7	C13	110.728
H4	C8	H5	108.565	H4	C8	H6	108.565
H4	C8	C14	111.363	H5	C8	H6	106.742
H5	C8	C14	110.728	H6	C8	C14	110.728
C7	C13	H9	116.714	C7	C13	C12	124.761
C8	C14	H10	116.714	C8	C14	C11	124.761
H9	C13	C12	118.525	H10	C14	C11	118.525
C11	C12	C13	179.691	C12	C11	C14	179.691

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

using model chemistry: B97D3/TZVP

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	0.131
2	H	0.118
3	H	0.118
4	H	0.131
5	H	0.118
6	H	0.118
7	C	-0.336
8	C	-0.336
9	H	0.131
10	H	0.131
11	C	0.067
12	C	0.067
13	C	-0.229
14	C	-0.229

<r²>	265.022
(<r²>)^1/2	16.279

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

using model chemistry: B97D3/TZVP

States and conformations

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