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	hartrees
Energy at 0K	-233.303191
Energy at 298.15K	-233.309600
Nuclear repulsion energy	190.471193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3018	30.98
2	A₁	3165	3001	4.21
3	A₁	3062	2904	12.08
4	A₁	2241	2126	1.11
5	A₁	1527	1448	6.53
6	A₁	1436	1362	4.50
7	A₁	1411	1338	0.24
8	A₁	1147	1088	1.81
9	A₁	1094	1037	1.17
10	A₁	779	739	0.13
11	A₁	478	454	5.57
12	A₁	100	95	1.28
13	A₂	3119	2958	0.00
14	A₂	1511	1433	0.00
15	A₂	1064	1009	0.00
16	A₂	867	822	0.00
17	A₂	598	567	0.00
18	A₂	234	222	0.00
19	A₂	153	145	0.00
20	B₁	3119	2958	37.41
21	B₁	1512	1434	14.24
22	B₁	1062	1007	0.35
23	B₁	717	680	44.73
24	B₁	249	236	1.42
25	B₁	133	126	2.35
26	B₂	3182	3018	11.77
27	B₂	3165	3002	0.59
28	B₂	3062	2903	66.90
29	B₂	1757	1666	2.64
30	B₂	1514	1436	12.70
31	B₂	1432	1358	8.66
32	B₂	1306	1238	22.52
33	B₂	1122	1064	1.72
34	B₂	956	907	41.30
35	B₂	581	551	3.20
36	B₂	228	216	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.205	1.635
H2	0.880	3.465	0.745
H3	-0.880	3.465	0.745
H4	0.000	-2.205	1.635
H5	0.880	-3.465	0.745
H6	-0.880	-3.465	0.745
C7	0.000	2.811	0.727
C8	0.000	-2.811	0.727
H9	0.000	2.473	-1.461
H10	0.000	-2.473	-1.461
C11	0.000	-0.635	-0.502
C12	0.000	0.635	-0.502
C13	0.000	1.953	-0.502
C14	0.000	-1.953	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7756	1.7756	4.4094	5.8057	5.8057	1.0915	5.0968	3.1072	5.6089	3.5540	2.6520	2.1519	4.6750
H2	1.7756		1.7602	5.8057	6.9290	7.1491	1.0966	6.3366	2.5740	6.3946	4.3744	3.2155	2.1483	5.6288
H3	1.7756	1.7602		5.8057	7.1491	6.9290	1.0966	6.3366	2.5740	6.3946	4.3744	3.2155	2.1483	5.6288
H4	4.4094	5.8057	5.8057		1.7756	1.7756	5.0968	1.0915	5.6089	3.1072	2.6520	3.5540	4.6750	2.1519
H5	5.8057	6.9290	7.1491	1.7756		1.7602	6.3366	1.0966	6.3946	2.5740	3.2155	4.3744	5.6288	2.1483
H6	5.8057	7.1491	6.9290	1.7756	1.7602		6.3366	1.0966	6.3946	2.5740	3.2155	4.3744	5.6288	2.1483
C7	1.0915	1.0966	1.0966	5.0968	6.3366	6.3366		5.6212	2.2137	5.7182	3.6581	2.4993	1.4988	4.9199
C8	5.0968	6.3366	6.3366	1.0915	1.0966	1.0966	5.6212		5.7182	2.2137	2.4993	3.6581	4.9199	1.4988
H9	3.1072	2.5740	2.5740	5.6089	6.3946	6.3946	2.2137	5.7182		4.9451	3.2517	2.0727	1.0901	4.5284
H10	5.6089	6.3946	6.3946	3.1072	2.5740	2.5740	5.7182	2.2137	4.9451		2.0727	3.2517	4.5284	1.0901
C11	3.5540	4.3744	4.3744	2.6520	3.2155	3.2155	3.6581	2.4993	3.2517	2.0727		1.2694	2.5879	1.3185
C12	2.6520	3.2155	3.2155	3.5540	4.3744	4.3744	2.4993	3.6581	2.0727	3.2517	1.2694		1.3185	2.5879
C13	2.1519	2.1483	2.1483	4.6750	5.6288	5.6288	1.4988	4.9199	1.0901	4.5284	2.5879	1.3185		3.9064
C14	4.6750	5.6288	5.6288	2.1519	2.1483	2.1483	4.9199	1.4988	4.5284	1.0901	1.3185	2.5879	3.9064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.487	H1	C7	H3	108.487
H1	C7	C13	111.386	H2	C7	H3	106.755
H2	C7	C13	110.786	H3	C7	C13	110.786
H4	C8	H5	108.487	H4	C8	H6	108.487
H4	C8	C14	111.386	H5	C8	H6	106.755
H5	C8	C14	110.786	H6	C8	C14	110.786
C7	C13	H9	116.654	C7	C13	C12	124.904
C8	C14	H10	116.654	C8	C14	C11	124.904
H9	C13	C12	118.442	H10	C14	C11	118.442
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: mPW1PW91/6-31G*

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	0.192
2	H	0.187
3	H	0.187
4	H	0.192
5	H	0.187
6	H	0.187
7	C	-0.548
8	C	-0.548
9	H	0.188
10	H	0.188
11	C	0.176
12	C	0.176
13	C	-0.384
14	C	-0.384

<r²>	264.013
(<r²>)^1/2	16.248

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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