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	hartrees
Energy at 0K	-233.257343
Energy at 298.15K	-233.263682
Nuclear repulsion energy	190.373814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3030	28.56
2	A₁	3148	3011	3.26
3	A₁	3047	2914	13.60
4	A₁	2218	2122	2.85
5	A₁	1493	1428	8.73
6	A₁	1405	1344	6.12
7	A₁	1383	1323	0.25
8	A₁	1133	1084	2.19
9	A₁	1074	1028	1.18
10	A₁	770	736	0.21
11	A₁	471	451	7.54
12	A₁	98	94	2.12
13	A₂	3106	2971	0.00
14	A₂	1477	1413	0.00
15	A₂	1043	998	0.00
16	A₂	856	819	0.00
17	A₂	581	556	0.00
18	A₂	232	222	0.00
19	A₂	145	139	0.00
20	B₁	3106	2971	30.05
21	B₁	1478	1414	16.17
22	B₁	1041	996	1.76
23	B₁	711	681	47.08
24	B₁	245	234	3.84
25	B₁	126	121	3.28
26	B₂	3167	3030	8.69
27	B₂	3149	3012	0.46
28	B₂	3046	2914	65.15
29	B₂	1737	1662	1.40
30	B₂	1480	1415	19.42
31	B₂	1400	1339	4.97
32	B₂	1280	1224	22.05
33	B₂	1104	1056	0.08
34	B₂	943	902	45.48
35	B₂	570	545	3.74
36	B₂	224	214	0.62

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.220	1.634
H2	0.879	3.472	0.736
H3	-0.879	3.472	0.736
H4	0.000	-2.220	1.634
H5	0.879	-3.472	0.736
H6	-0.879	-3.472	0.736
C7	0.000	2.819	0.723
C8	0.000	-2.819	0.723
H9	0.000	2.465	-1.464
H10	0.000	-2.465	-1.464
C11	0.000	-0.636	-0.496
C12	0.000	0.636	-0.496
C13	0.000	1.955	-0.501
C14	0.000	-1.955	-0.501

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7742	1.7742	4.4400	5.8294	5.8294	1.0904	5.1210	3.1072	5.6166	3.5623	2.6545	2.1507	4.6894
H2	1.7742		1.7588	5.8294	6.9445	7.1638	1.0954	6.3528	2.5740	6.3926	4.3777	3.2153	2.1454	5.6358
H3	1.7742	1.7588		5.8294	7.1638	6.9445	1.0954	6.3528	2.5740	6.3926	4.3777	3.2153	2.1454	5.6358
H4	4.4400	5.8294	5.8294		1.7742	1.7742	5.1210	1.0904	5.6166	3.1072	2.6545	3.5623	4.6894	2.1507
H5	5.8294	6.9445	7.1638	1.7742		1.7588	6.3528	1.0954	6.3926	2.5740	3.2153	4.3777	5.6358	2.1454
H6	5.8294	7.1638	6.9445	1.7742	1.7588		6.3528	1.0954	6.3926	2.5740	3.2153	4.3777	5.6358	2.1454
C7	1.0904	1.0954	1.0954	5.1210	6.3528	6.3528		5.6387	2.2150	5.7190	3.6635	2.5009	1.4976	4.9290
C8	5.1210	6.3528	6.3528	1.0904	1.0954	1.0954	5.6387		5.7190	2.2150	2.5009	3.6635	4.9290	1.4976
H9	3.1072	2.5740	2.5740	5.6166	6.3926	6.3926	2.2150	5.7190		4.9304	3.2482	2.0699	1.0897	4.5244
H10	5.6166	6.3926	6.3926	3.1072	2.5740	2.5740	5.7190	2.2150	4.9304		2.0699	3.2482	4.5244	1.0897
C11	3.5623	4.3777	4.3777	2.6545	3.2153	3.2153	3.6635	2.5009	3.2482	2.0699		1.2710	2.5910	1.3200
C12	2.6545	3.2153	3.2153	3.5623	4.3777	4.3777	2.5009	3.6635	2.0699	3.2482	1.2710		1.3200	2.5910
C13	2.1507	2.1454	2.1454	4.6894	5.6358	5.6358	1.4976	4.9290	1.0897	4.5244	2.5910	1.3200		3.9110
C14	4.6894	5.6358	5.6358	2.1507	2.1454	2.1454	4.9290	1.4976	4.5244	1.0897	1.3200	2.5910	3.9110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.521	H1	C7	H3	108.521
H1	C7	C13	111.434	H2	C7	H3	106.803
H2	C7	C13	110.706	H3	C7	C13	110.706
H4	C8	H5	108.521	H4	C8	H6	108.521
H4	C8	C14	111.434	H5	C8	H6	106.803
H5	C8	C14	110.706	H6	C8	C14	110.706
C7	C13	H9	116.884	C7	C13	C12	125.026
C8	C14	H10	116.884	C8	C14	C11	125.026
H9	C13	C12	118.090	H10	C14	C11	118.090
C11	C12	C13	179.800	C12	C11	C14	179.800

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

using model chemistry: B1B95/6-31+G**

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	0.173
2	H	0.172
3	H	0.172
4	H	0.173
5	H	0.172
6	H	0.172
7	C	-0.665
8	C	-0.665
9	H	0.170
10	H	0.170
11	C	0.569
12	C	0.569
13	C	-0.590
14	C	-0.590

<r²>	265.324
(<r²>)^1/2	16.289

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

using model chemistry: B1B95/6-31+G**

States and conformations

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