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	hartrees
Energy at 0K	-233.316326
Energy at 298.15K	-233.322703
Nuclear repulsion energy	191.475629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3024	25.90
2	A₁	3140	3005	2.28
3	A₁	3044	2913	11.64
4	A₁	2219	2124	2.07
5	A₁	1494	1430	7.33
6	A₁	1403	1343	6.07
7	A₁	1387	1327	0.08
8	A₁	1133	1085	1.71
9	A₁	1076	1030	1.41
10	A₁	770	737	0.32
11	A₁	472	452	7.19
12	A₁	97	93	1.65
13	A₂	3095	2962	0.00
14	A₂	1477	1414	0.00
15	A₂	1049	1004	0.00
16	A₂	862	825	0.00
17	A₂	565	541	0.00
18	A₂	234	224	0.00
19	A₂	151	144	0.00
20	B₁	3095	2962	30.86
21	B₁	1478	1415	12.40
22	B₁	1048	1003	1.53
23	B₁	715	684	39.93
24	B₁	241	231	3.03
25	B₁	129	124	2.88
26	B₂	3159	3024	8.98
27	B₂	3140	3006	0.16
28	B₂	3044	2913	59.37
29	B₂	1740	1665	1.61
30	B₂	1480	1417	18.35
31	B₂	1399	1339	6.95
32	B₂	1283	1228	21.04
33	B₂	1106	1058	0.08
34	B₂	944	904	45.41
35	B₂	571	547	3.39
36	B₂	221	212	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.195	1.627
H2	0.876	3.447	0.740
H3	-0.876	3.447	0.740
H4	0.000	-2.195	1.627
H5	0.876	-3.447	0.740
H6	-0.876	-3.447	0.740
C7	0.000	2.797	0.723
C8	0.000	-2.797	0.723
H9	0.000	2.453	-1.457
H10	0.000	-2.453	-1.457
C11	0.000	-0.631	-0.499
C12	0.000	0.631	-0.499
C13	0.000	1.942	-0.500
C14	0.000	-1.942	-0.500

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7670	1.7670	4.3891	5.7777	5.7777	1.0855	5.0723	3.0943	5.5777	3.5356	2.6385	2.1414	4.6513
H2	1.7670		1.7510	5.7777	6.8943	7.1131	1.0908	6.3049	2.5647	6.3566	4.3509	3.1985	2.1372	5.5988
H3	1.7670	1.7510		5.7777	7.1131	6.8943	1.0908	6.3049	2.5647	6.3566	4.3509	3.1985	2.1372	5.5988
H4	4.3891	5.7777	5.7777		1.7670	1.7670	5.0723	1.0855	5.5777	3.0943	2.6385	3.5356	4.6513	2.1414
H5	5.7777	6.8943	7.1131	1.7670		1.7510	6.3049	1.0908	6.3566	2.5647	3.1985	4.3509	5.5988	2.1372
H6	5.7777	7.1131	6.8943	1.7670	1.7510		6.3049	1.0908	6.3566	2.5647	3.1985	4.3509	5.5988	2.1372
C7	1.0855	1.0908	1.0908	5.0723	6.3049	6.3049		5.5933	2.2070	5.6847	3.6389	2.4866	1.4921	4.8941
C8	5.0723	6.3049	6.3049	1.0855	1.0908	1.0908	5.5933		5.6847	2.2070	2.4866	3.6389	4.8941	1.4921
H9	3.0943	2.5647	2.5647	5.5777	6.3566	6.3566	2.2070	5.6847		4.9067	3.2297	2.0589	1.0849	4.4985
H10	5.5777	6.3566	6.3566	3.0943	2.5647	2.5647	5.6847	2.2070	4.9067		2.0589	3.2297	4.4985	1.0849
C11	3.5356	4.3509	4.3509	2.6385	3.1985	3.1985	3.6389	2.4866	3.2297	2.0589		1.2620	2.5731	1.3112
C12	2.6385	3.1985	3.1985	3.5356	4.3509	4.3509	2.4866	3.6389	2.0589	3.2297	1.2620		1.3112	2.5731
C13	2.1414	2.1372	2.1372	4.6513	5.5988	5.5988	1.4921	4.8941	1.0849	4.4985	2.5731	1.3112		3.8843
C14	4.6513	5.5988	5.5988	2.1414	2.1372	2.1372	4.8941	1.4921	4.4985	1.0849	1.3112	2.5731	3.8843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.566	H1	C7	H3	108.566
H1	C7	C13	111.379	H2	C7	H3	106.759
H2	C7	C13	110.711	H3	C7	C13	110.711
H4	C8	H5	108.566	H4	C8	H6	108.566
H4	C8	C14	111.379	H5	C8	H6	106.759
H5	C8	C14	110.711	H6	C8	C14	110.711
C7	C13	H9	116.951	C7	C13	C12	124.883
C8	C14	H10	116.951	C8	C14	C11	124.883
H9	C13	C12	118.167	H10	C14	C11	118.167
C11	C12	C13	179.946	C12	C11	C14	179.946

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

using model chemistry: B1B95/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	0.122
2	H	0.120
3	H	0.120
4	H	0.122
5	H	0.120
6	H	0.120
7	C	-0.315
8	C	-0.315
9	H	0.145
10	H	0.145
11	C	0.080
12	C	0.080
13	C	-0.271
14	C	-0.271

<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/cc-pVTZ

States and conformations

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