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	hartrees
Energy at 0K	-233.385763
Energy at 298.15K	-233.392954
HF Energy	-233.385763
Nuclear repulsion energy	197.305911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3108	24.91
2	A₁	3209	3065	15.22
3	A₁	3191	3047	11.94
4	A₁	3162	3020	1.99
5	A₁	1749	1670	0.01
6	A₁	1663	1588	0.55
7	A₁	1456	1390	0.16
8	A₁	1401	1338	3.99
9	A₁	1310	1251	1.00
10	A₁	1124	1073	0.77
11	A₁	902	861	0.01
12	A₁	406	387	0.02
13	A₁	191	183	0.08
14	A₂	1043	996	0.00
15	A₂	998	953	0.00
16	A₂	956	913	0.00
17	A₂	742	709	0.00
18	A₂	336	321	0.00
19	A₂	129	123	0.00
20	B₁	1031	985	23.48
21	B₁	961	918	121.78
22	B₁	846	808	2.73
23	B₁	601	574	34.75
24	B₁	77	73	0.30
25	B₂	3253	3107	0.00
26	B₂	3190	3047	0.12
27	B₂	3170	3028	1.04
28	B₂	3161	3019	7.28
29	B₂	1720	1642	21.00
30	B₂	1499	1432	12.65
31	B₂	1405	1342	0.11
32	B₂	1332	1272	0.70
33	B₂	1222	1167	2.71
34	B₂	972	929	4.61
35	B₂	698	666	0.44
36	B₂	358	342	11.99

Atom	y (Å)	z (Å)
C1	0.670	0.764
C2	-0.670	0.764
C3	1.541	-0.404
C4	-1.541	-0.404
C5	2.869	-0.321
C6	-2.869	-0.321
H7	1.180	1.723
H8	-1.180	1.723
H9	1.075	-1.384
H10	-1.075	-1.384
H11	3.379	0.637
H12	-3.379	0.637
H13	3.493	-1.206
H14	-3.493	-1.206

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3391	1.4574	2.5003	2.4529	3.7016	1.0866	2.0836	2.1859	2.7670	2.7121	4.0503	3.4431	4.6056
C2	1.3391		2.5003	1.4574	3.7016	2.4529	2.0836	1.0866	2.7670	2.1859	4.0503	2.7121	4.6056	3.4431
C3	1.4574	2.5003		3.0822	1.3310	4.4113	2.1577	3.4540	1.0853	2.7932	2.1122	5.0288	2.1106	5.0979
C4	2.5003	1.4574	3.0822		4.4113	1.3310	3.4540	2.1577	2.7932	1.0853	5.0288	2.1122	5.0979	2.1106
C5	2.4529	3.7016	1.3310	4.4113		5.7389	2.6519	4.5362	2.0860	4.0848	1.0852	6.3212	1.0830	6.4240
C6	3.7016	2.4529	4.4113	1.3310	5.7389		4.5362	2.6519	4.0848	2.0860	6.3212	1.0852	6.4240	1.0830
H7	1.0866	2.0836	2.1577	3.4540	2.6519	4.5362		2.3602	3.1090	3.8391	2.4522	4.6864	3.7326	5.5156
H8	2.0836	1.0866	3.4540	2.1577	4.5362	2.6519	2.3602		3.8391	3.1090	4.6864	2.4522	5.5156	3.7326
H9	2.1859	2.7670	1.0853	2.7932	2.0860	4.0848	3.1090	3.8391		2.1492	3.0651	4.8906	2.4253	4.5714
H10	2.7670	2.1859	2.7932	1.0853	4.0848	2.0860	3.8391	3.1090	2.1492		4.8906	3.0651	4.5714	2.4253
H11	2.7121	4.0503	2.1122	5.0288	1.0852	6.3212	2.4522	4.6864	3.0651	4.8906		6.7575	1.8470	7.1150
H12	4.0503	2.7121	5.0288	2.1122	6.3212	1.0852	4.6864	2.4522	4.8906	3.0651	6.7575		7.1150	1.8470
H13	3.4431	4.6056	2.1106	5.0979	1.0830	6.4240	3.7326	5.5156	2.4253	4.5714	1.8470	7.1150		6.9866
H14	4.6056	3.4431	5.0979	2.1106	6.4240	1.0830	5.5156	3.7326	4.5714	2.4253	7.1150	1.8470	6.9866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.725	C1	C2	H8	118.026
C1	C3	C5	123.144	C1	C3	H9	117.817
C2	C1	C3	126.725	C2	C1	H7	118.026
C2	C4	C6	123.144	C2	C4	H10	117.817
C3	C1	H7	115.249	C3	C5	H11	121.571
C3	C5	H13	121.595	C4	C2	H8	115.249
C4	C6	H12	121.571	C4	C6	H14	121.595
C5	C3	H9	119.039	C6	C4	H10	119.039
H11	C5	H13	116.834	H12	C6	H14	116.834

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)

using model chemistry: wB97X-D/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	C	-0.160
2	C	-0.160
3	C	-0.063
4	C	-0.063
5	C	-0.297
6	C	-0.297
7	H	0.130
8	H	0.130
9	H	0.139
10	H	0.139
11	H	0.127
12	H	0.127
13	H	0.125
14	H	0.125

<r²>	231.507
(<r²>)^1/2	15.215

All results from a given calculation for C6H8 ((Z)-hexa-1,3,5-triene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)