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	hartrees
Energy at 0K	-233.326274
Energy at 298.15K	-233.332652
Nuclear repulsion energy	190.941313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3027	24.13
2	A₁	3151	3008	3.98
3	A₁	3047	2909	11.42
4	A₁	2241	2139	1.14
5	A₁	1496	1428	6.08
6	A₁	1404	1340	3.89
7	A₁	1389	1326	0.22
8	A₁	1136	1084	1.60
9	A₁	1079	1030	1.51
10	A₁	772	737	0.30
11	A₁	474	453	6.14
12	A₁	98	93	1.22
13	A₂	3106	2966	0.00
14	A₂	1480	1413	0.00
15	A₂	1049	1002	0.00
16	A₂	864	825	0.00
17	A₂	568	542	0.00
18	A₂	235	224	0.00
19	A₂	158	151	0.00
20	B₁	3106	2966	30.14
21	B₁	1481	1414	11.19
22	B₁	1047	1000	0.52
23	B₁	714	682	35.36
24	B₁	245	234	1.61
25	B₁	135	129	2.49
26	B₂	3171	3027	8.45
27	B₂	3151	3008	0.10
28	B₂	3047	2909	59.12
29	B₂	1748	1669	3.23
30	B₂	1482	1415	13.18
31	B₂	1399	1336	10.42
32	B₂	1285	1227	22.00
33	B₂	1105	1055	0.41
34	B₂	947	904	43.22
35	B₂	564	539	3.51
36	B₂	217	208	0.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.195	1.633
H2	0.879	3.455	0.745
H3	-0.879	3.455	0.745
H4	0.000	-2.195	1.633
H5	0.879	-3.455	0.745
H6	-0.879	-3.455	0.745
C7	0.000	2.801	0.727
C8	0.000	-2.801	0.727
H9	0.000	2.465	-1.460
H10	0.000	-2.465	-1.460
C11	0.000	-0.632	-0.502
C12	0.000	0.632	-0.502
C13	0.000	1.946	-0.502
C14	0.000	-1.946	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7745	1.7745	4.3901	5.7868	5.7868	1.0903	5.0779	3.1044	5.5927	3.5431	2.6462	2.1495	4.6593
H2	1.7745		1.7577	5.7868	6.9106	7.1307	1.0956	6.3182	2.5720	6.3782	4.3631	3.2092	2.1460	5.6129
H3	1.7745	1.7577		5.7868	7.1307	6.9106	1.0956	6.3182	2.5720	6.3782	4.3631	3.2092	2.1460	5.6129
H4	4.3901	5.7868	5.7868		1.7745	1.7745	5.0779	1.0903	5.5927	3.1044	2.6462	3.5431	4.6593	2.1495
H5	5.7868	6.9106	7.1307	1.7745		1.7577	6.3182	1.0956	6.3782	2.5720	3.2092	4.3631	5.6129	2.1460
H6	5.7868	7.1307	6.9106	1.7745	1.7577		6.3182	1.0956	6.3782	2.5720	3.2092	4.3631	5.6129	2.1460
C7	1.0903	1.0956	1.0956	5.0779	6.3182	6.3182		5.6028	2.2123	5.7021	3.6470	2.4933	1.4972	4.9041
C8	5.0779	6.3182	6.3182	1.0903	1.0956	1.0956	5.6028		5.7021	2.2123	2.4933	3.6470	4.9041	1.4972
H9	3.1044	2.5720	2.5720	5.5927	6.3782	6.3782	2.2123	5.7021		4.9296	3.2415	2.0675	1.0890	4.5138
H10	5.5927	6.3782	6.3782	3.1044	2.5720	2.5720	5.7021	2.2123	4.9296		2.0675	3.2415	4.5138	1.0890
C11	3.5431	4.3631	4.3631	2.6462	3.2092	3.2092	3.6470	2.4933	3.2415	2.0675		1.2644	2.5784	1.3140
C12	2.6462	3.2092	3.2092	3.5431	4.3631	4.3631	2.4933	3.6470	2.0675	3.2415	1.2644		1.3140	2.5784
C13	2.1495	2.1460	2.1460	4.6593	5.6129	5.6129	1.4972	4.9041	1.0890	4.5138	2.5784	1.3140		3.8925
C14	4.6593	5.6129	5.6129	2.1495	2.1460	2.1460	4.9041	1.4972	4.5138	1.0890	1.3140	2.5784	3.8925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.542	H1	C7	H3	108.542
H1	C7	C13	111.379	H2	C7	H3	106.675
H2	C7	C13	110.774	H3	C7	C13	110.774
H4	C8	H5	108.542	H4	C8	H6	108.542
H4	C8	C14	111.379	H5	C8	H6	106.675
H5	C8	C14	110.774	H6	C8	C14	110.774
C7	C13	H9	116.733	C7	C13	C12	124.846
C8	C14	H10	116.733	C8	C14	C11	124.846
H9	C13	C12	118.421	H10	C14	C11	118.421
C11	C12	C13	179.985	C12	C11	C14	179.985

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.157
2	H	0.157
3	H	0.157
4	H	0.157
5	H	0.157
6	H	0.157
7	C	-0.478
8	C	-0.478
9	H	0.145
10	H	0.145
11	C	0.122
12	C	0.122
13	C	-0.260
14	C	-0.260

<r²>	262.530
(<r²>)^1/2	16.203

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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