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	hartrees
Energy at 0K	-231.847106
Energy at 298.15K	-231.853904
Nuclear repulsion energy	191.920596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	2980	20.10
2	A₁	3245	2949	13.33
3	A₁	3153	2865	15.17
4	A₁	2346	2132	2.25
5	A₁	1612	1464	7.75
6	A₁	1535	1395	3.96
7	A₁	1499	1362	0.36
8	A₁	1198	1089	3.03
9	A₁	1151	1046	1.23
10	A₁	815	740	0.61
11	A₁	507	460	9.95
12	A₁	106	97	1.98
13	A₂	3195	2903	0.00
14	A₂	1598	1452	0.00
15	A₂	1158	1052	0.00
16	A₂	952	865	0.00
17	A₂	620	564	0.00
18	A₂	252	229	0.00
19	A₂	170	155	0.00
20	B₁	3196	2903	52.60
21	B₁	1599	1453	11.11
22	B₁	1159	1053	5.90
23	B₁	795	722	38.88
24	B₁	261	237	5.45
25	B₁	145	132	3.48
26	B₂	3280	2980	13.59
27	B₂	3245	2948	6.73
28	B₂	3152	2864	94.22
29	B₂	1848	1679	0.03
30	B₂	1601	1455	12.66
31	B₂	1529	1390	23.58
32	B₂	1386	1259	28.30
33	B₂	1187	1078	1.08
34	B₂	989	899	31.44
35	B₂	633	575	2.28
36	B₂	252	229	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.189	1.627
H2	0.874	3.433	0.743
H3	-0.874	3.433	0.743
H4	0.000	-2.189	1.627
H5	0.874	-3.433	0.743
H6	-0.874	-3.433	0.743
C7	0.000	2.790	0.729
C8	0.000	-2.790	0.729
H9	0.000	2.438	-1.454
H10	0.000	-2.438	-1.454
C11	0.000	-0.630	-0.502
C12	0.000	0.630	-0.502
C13	0.000	1.931	-0.503
C14	0.000	-1.931	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7589	1.7589	4.3775	5.7578	5.7578	1.0806	5.0594	3.0906	5.5582	3.5321	2.6387	2.1457	4.6375
H2	1.7589		1.7479	5.7578	6.8666	7.0856	1.0851	6.2847	2.5654	6.3291	4.3384	3.1897	2.1391	5.5756
H3	1.7589	1.7479		5.7578	7.0856	6.8666	1.0851	6.2847	2.5654	6.3291	4.3384	3.1897	2.1391	5.5756
H4	4.3775	5.7578	5.7578		1.7589	1.7589	5.0594	1.0806	5.5582	3.0906	2.6387	3.5321	4.6375	2.1457
H5	5.7578	6.8666	7.0856	1.7589		1.7479	6.2847	1.0851	6.3291	2.5654	3.1897	4.3384	5.5756	2.1391
H6	5.7578	7.0856	6.8666	1.7589	1.7479		6.2847	1.0851	6.3291	2.5654	3.1897	4.3384	5.5756	2.1391
C7	1.0806	1.0851	1.0851	5.0594	6.2847	6.2847		5.5807	2.2112	5.6654	3.6349	2.4868	1.5028	4.8791
C8	5.0594	6.2847	6.2847	1.0806	1.0851	1.0851	5.5807		5.6654	2.2112	2.4868	3.6349	4.8791	1.5028
H9	3.0906	2.5654	2.5654	5.5582	6.3291	6.3291	2.2112	5.6654		4.8753	3.2116	2.0431	1.0773	4.4704
H10	5.5582	6.3291	6.3291	3.0906	2.5654	2.5654	5.6654	2.2112	4.8753		2.0431	3.2116	4.4704	1.0773
C11	3.5321	4.3384	4.3384	2.6387	3.1897	3.1897	3.6349	2.4868	3.2116	2.0431		1.2594	2.5602	1.3008
C12	2.6387	3.1897	3.1897	3.5321	4.3384	4.3384	2.4868	3.6349	2.0431	3.2116	1.2594		1.3008	2.5602
C13	2.1457	2.1391	2.1391	4.6375	5.5756	5.5756	1.5028	4.8791	1.0773	4.4704	2.5602	1.3008		3.8611
C14	4.6375	5.5756	5.5756	2.1457	2.1391	2.1391	4.8791	1.5028	4.4704	1.0773	1.3008	2.5602	3.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.615	H1	C7	H3	108.615
H1	C7	C13	111.270	H2	C7	H3	107.306
H2	C7	C13	110.460	H3	C7	C13	110.460
H4	C8	H5	108.615	H4	C8	H6	108.615
H4	C8	C14	111.270	H5	C8	H6	107.306
H5	C8	C14	110.460	H6	C8	C14	110.460
C7	C13	H9	117.015	C7	C13	C12	124.844
C8	C14	H10	117.015	C8	C14	C11	124.844
H9	C13	C12	118.141	H10	C14	C11	118.141
C11	C12	C13	179.942	C12	C11	C14	179.942

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.121
2	H	0.131
3	H	0.131
4	H	0.121
5	H	0.131
6	H	0.131
7	C	-0.471
8	C	-0.471
9	H	0.132
10	H	0.132
11	C	0.323
12	C	0.323
13	C	-0.368
14	C	-0.368

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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