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	hartrees
Energy at 0K	-233.317655
Energy at 298.15K	-233.324059
Nuclear repulsion energy	189.566097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3028	51.51
2	A₁	3130	3011	1.04
3	A₁	3027	2912	14.60
4	A₁	2231	2146	0.91
5	A₁	1538	1479	6.41
6	A₁	1456	1400	5.89
7	A₁	1420	1366	0.18
8	A₁	1138	1095	3.57
9	A₁	1112	1070	0.52
10	A₁	773	744	0.19
11	A₁	481	462	5.30
12	A₁	98	94	1.44
13	A₂	3077	2960	0.00
14	A₂	1526	1468	0.00
15	A₂	1086	1045	0.00
16	A₂	883	850	0.00
17	A₂	591	569	0.00
18	A₂	235	226	0.00
19	A₂	140	135	0.00
20	B₁	3077	2961	54.30
21	B₁	1527	1469	16.47
22	B₁	1084	1043	0.10
23	B₁	737	709	49.78
24	B₁	236	227	1.48
25	B₁	124	120	2.33
26	B₂	3147	3027	16.40
27	B₂	3130	3011	0.03
28	B₂	3026	2911	85.34
29	B₂	1729	1663	1.85
30	B₂	1528	1470	13.10
31	B₂	1453	1398	4.97
32	B₂	1331	1280	17.55
33	B₂	1125	1082	5.60
34	B₂	955	919	35.44
35	B₂	581	559	3.36
36	B₂	230	221	0.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.224	1.642
H2	0.882	3.483	0.750
H3	-0.882	3.483	0.750
H4	0.000	-2.224	1.642
H5	0.882	-3.483	0.750
H6	-0.882	-3.483	0.750
C7	0.000	2.828	0.730
C8	0.000	-2.828	0.730
H9	0.000	2.489	-1.460
H10	0.000	-2.489	-1.460
C11	0.000	-0.637	-0.506
C12	0.000	0.637	-0.506
C13	0.000	1.962	-0.505
C14	0.000	-1.962	-0.505

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7775	1.7775	4.4477	5.8432	5.8432	1.0935	5.1334	3.1132	5.6424	3.5768	2.6702	2.1627	4.7039
H2	1.7775		1.7639	5.8432	6.9663	7.1861	1.0989	6.3724	2.5785	6.4291	4.3962	3.2335	2.1603	5.6567
H3	1.7775	1.7639		5.8432	7.1861	6.9663	1.0989	6.3724	2.5785	6.4291	4.3962	3.2335	2.1603	5.6567
H4	4.4477	5.8432	5.8432		1.7775	1.7775	5.1334	1.0935	5.6424	3.1132	2.6702	3.5768	4.7039	2.1627
H5	5.8432	6.9663	7.1861	1.7775		1.7639	6.3724	1.0989	6.4291	2.5785	3.2335	4.3962	5.6567	2.1603
H6	5.8432	7.1861	6.9663	1.7775	1.7639		6.3724	1.0989	6.4291	2.5785	3.2335	4.3962	5.6567	2.1603
C7	1.0935	1.0989	1.0989	5.1334	6.3724	6.3724		5.6559	2.2164	5.7509	3.6784	2.5157	1.5088	4.9463
C8	5.1334	6.3724	6.3724	1.0935	1.0989	1.0989	5.6559		5.7509	2.2164	2.5157	3.6784	4.9463	1.5088
H9	3.1132	2.5785	2.5785	5.6424	6.4291	6.4291	2.2164	5.7509		4.9789	3.2686	2.0842	1.0913	4.5524
H10	5.6424	6.4291	6.4291	3.1132	2.5785	2.5785	5.7509	2.2164	4.9789		2.0842	3.2686	4.5524	1.0913
C11	3.5768	4.3962	4.3962	2.6702	3.2335	3.2335	3.6784	2.5157	3.2686	2.0842		1.2734	2.5983	1.3250
C12	2.6702	3.2335	3.2335	3.5768	4.3962	4.3962	2.5157	3.6784	2.0842	3.2686	1.2734		1.3250	2.5983
C13	2.1627	2.1603	2.1603	4.7039	5.6567	5.6567	1.5088	4.9463	1.0913	4.5524	2.5983	1.3250		3.9233
C14	4.7039	5.6567	5.6567	2.1627	2.1603	2.1603	4.9463	1.5088	4.5524	1.0913	1.3250	2.5983	3.9233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.343	H1	C7	H3	108.343
H1	C7	C13	111.423	H2	C7	H3	106.759
H2	C7	C13	110.903	H3	C7	C13	110.903
H4	C8	H5	108.343	H4	C8	H6	108.343
H4	C8	C14	111.423	H5	C8	H6	106.759
H5	C8	C14	110.903	H6	C8	C14	110.903
C7	C13	H9	116.033	C7	C13	C12	125.065
C8	C14	H10	116.033	C8	C14	C11	125.065
H9	C13	C12	118.902	H10	C14	C11	118.902
C11	C12	C13	179.977	C12	C11	C14	179.977

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

using model chemistry: B3LYP/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	0.153
2	H	0.150
3	H	0.150
4	H	0.153
5	H	0.150
6	H	0.150
7	C	-0.435
8	C	-0.435
9	H	0.149
10	H	0.149
11	C	0.018
12	C	0.018
13	C	-0.185
14	C	-0.185

<r²>	266.998
(<r²>)^1/2	16.340

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

using model chemistry: B3LYP/6-31G

States and conformations

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