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	hartrees
Energy at 0K	-230.529640
Energy at 298.15K	-230.536448
Nuclear repulsion energy	194.523065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3548	3166	0.01
2	A₁	3458	3086	0.14
3	A₁	3448	3077	0.00
4	A₁	3394	3029	1.21
5	A₁	1799	1606	0.11
6	A₁	1749	1561	0.09
7	A₁	1548	1381	0.15
8	A₁	1423	1270	0.34
9	A₁	1350	1205	0.08
10	A₁	1157	1033	0.65
11	A₁	934	834	0.19
12	A₁	401	358	0.00
13	A₁	168	150	0.00
14	A₂	1115	995	0.00
15	A₂	1046	934	0.00
16	A₂	976	871	0.00
17	A₂	766	684	0.00
18	A₂	339	302	0.00
19	A₂	157	141	0.00
20	B₁	1105	986	16.12
21	B₁	976	871	39.92
22	B₁	877	783	2.97
23	B₁	628	560	12.78
24	B₁	98	88	0.15
25	B₂	3548	3166	0.22
26	B₂	3452	3080	7.44
27	B₂	3429	3060	21.33
28	B₂	3393	3028	93.13
29	B₂	1807	1612	0.49
30	B₂	1595	1424	2.25
31	B₂	1487	1327	0.11
32	B₂	1389	1240	6.62
33	B₂	1269	1132	1.81
34	B₂	1014	905	1.78
35	B₂	707	631	0.78
36	B₂	361	322	7.50

Atom	y (Å)	z (Å)
C1	0.681	0.781
C2	-0.681	0.781
C3	1.563	-0.408
C4	-1.563	-0.408
C5	2.908	-0.332
C6	-2.908	-0.332
H7	1.200	1.751
H8	-1.200	1.751
H9	1.079	-1.395
H10	-1.079	-1.395
H11	3.431	0.632
H12	-3.431	0.632
H13	3.538	-1.229
H14	-3.538	-1.229

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3614	1.4808	2.5394	2.4902	3.7576	1.1000	2.1160	2.2115	2.7977	2.7544	4.1145	3.4939	4.6735
C2	1.3614		2.5394	1.4808	3.7576	2.4902	2.1160	1.1000	2.7977	2.2115	4.1145	2.7544	4.6735	3.4939
C3	1.4808	2.5394		3.1261	1.3473	4.4719	2.1892	3.5065	1.0988	2.8197	2.1382	5.1013	2.1392	5.1671
C4	2.5394	1.4808	3.1261		4.4719	1.3473	3.5065	2.1892	2.8197	1.0988	5.1013	2.1382	5.1671	2.1392
C5	2.4902	3.7576	1.3473	4.4719		5.8164	2.6937	4.6061	2.1157	4.1258	1.0969	6.4122	1.0963	6.5087
C6	3.7576	2.4902	4.4719	1.3473	5.8164		4.6061	2.6937	4.1258	2.1157	6.4122	1.0969	6.5087	1.0963
H7	1.1000	2.1160	2.1892	3.5065	2.6937	4.6061		2.4001	3.1475	3.8838	2.4957	4.7643	3.7879	5.5976
H8	2.1160	1.1000	3.5065	2.1892	4.6061	2.6937	2.4001		3.8838	3.1475	4.7643	2.4957	5.5976	3.7879
H9	2.2115	2.7977	1.0988	2.8197	2.1157	4.1258	3.1475	3.8838		2.1570	3.1051	4.9440	2.4654	4.6198
H10	2.7977	2.2115	2.8197	1.0988	4.1258	2.1157	3.8838	3.1475	2.1570		4.9440	3.1051	4.6198	2.4654
H11	2.7544	4.1145	2.1382	5.1013	1.0969	6.4122	2.4957	4.7643	3.1051	4.9440		6.8622	1.8645	7.2137
H12	4.1145	2.7544	5.1013	2.1382	6.4122	1.0969	4.7643	2.4957	4.9440	3.1051	6.8622		7.2137	1.8645
H13	3.4939	4.6735	2.1392	5.1671	1.0963	6.5087	3.7879	5.5976	2.4654	4.6198	1.8645	7.2137		7.0767
H14	4.6735	3.4939	5.1671	2.1392	6.5087	1.0963	5.5976	3.7879	4.6198	2.4654	7.2137	1.8645	7.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.573	C1	C2	H8	118.172
C1	C3	C5	123.338	C1	C3	H9	117.261
C2	C1	C3	126.573	C2	C1	H7	118.172
C2	C4	C6	123.338	C2	C4	H10	117.261
C3	C1	H7	115.254	C3	C5	H11	121.705
C3	C5	H13	121.851	C4	C2	H8	115.254
C4	C6	H12	121.705	C4	C6	H14	121.851
C5	C3	H9	119.401	C6	C4	H10	119.401
H11	C5	H13	116.444	H12	C6	H14	116.444

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

using model chemistry: B3LYP/STO-3G

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	-0.078
2	C	-0.078
3	C	-0.079
4	C	-0.079
5	C	-0.153
6	C	-0.153
7	H	0.077
8	H	0.077
9	H	0.078
10	H	0.078
11	H	0.076
12	H	0.076
13	H	0.078
14	H	0.078

<r²>	235.565
(<r²>)^1/2	15.348

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

using model chemistry: B3LYP/STO-3G

States and conformations

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