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	hartrees
Energy at 0K	-233.045124
Energy at 298.15K	-233.051345
Nuclear repulsion energy	189.049328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	3035	27.68
2	A₁	3058	3008	11.69
3	A₁	2966	2918	11.93
4	A₁	2162	2127	1.26
5	A₁	1475	1451	5.85
6	A₁	1378	1355	4.07
7	A₁	1360	1338	0.01
8	A₁	1108	1090	1.95
9	A₁	1056	1039	0.89
10	A₁	752	740	0.13
11	A₁	462	455	5.05
12	A₁	95	94	1.25
13	A₂	3017	2967	0.00
14	A₂	1459	1435	0.00
15	A₂	1018	1001	0.00
16	A₂	823	810	0.00
17	A₂	584	574	0.00
18	A₂	223	220	0.00
19	A₂	152	149	0.00
20	B₁	3017	2968	37.04
21	B₁	1460	1436	13.08
22	B₁	1014	997	0.03
23	B₁	680	669	42.61
24	B₁	244	240	0.92
25	B₁	133	131	2.50
26	B₂	3086	3035	9.75
27	B₂	3059	3008	2.57
28	B₂	2966	2917	68.36
29	B₂	1685	1657	4.00
30	B₂	1462	1438	13.96
31	B₂	1376	1353	8.18
32	B₂	1262	1241	22.72
33	B₂	1080	1062	1.41
34	B₂	925	910	45.10
35	B₂	552	543	3.58
36	B₂	216	212	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.223	1.648
H2	0.887	3.494	0.748
H3	-0.887	3.494	0.748
H4	0.000	-2.223	1.648
H5	0.887	-3.494	0.748
H6	-0.887	-3.494	0.748
C7	0.000	2.832	0.730
C8	0.000	-2.832	0.730
H9	0.000	2.496	-1.470
H10	0.000	-2.496	-1.470
C11	0.000	-0.638	-0.505
C12	0.000	0.638	-0.505
C13	0.000	1.969	-0.504
C14	0.000	-1.969	-0.504

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7913	1.7913	4.4466	5.8548	5.8548	1.1008	5.1377	3.1297	5.6563	3.5810	2.6731	2.1668	4.7124
H2	1.7913		1.7734	5.8548	6.9874	7.2090	1.1066	6.3875	2.5891	6.4488	4.4082	3.2419	2.1632	5.6743
H3	1.7913	1.7734		5.8548	7.2090	6.9874	1.1066	6.3875	2.5891	6.4488	4.4082	3.2419	2.1632	5.6743
H4	4.4466	5.8548	5.8548		1.7913	1.7913	5.1377	1.1008	5.6563	3.1297	2.6731	3.5810	4.7124	2.1668
H5	5.8548	6.9874	7.2090	1.7913		1.7734	6.3875	1.1066	6.4488	2.5891	3.2419	4.4082	5.6743	2.1632
H6	5.8548	7.2090	6.9874	1.7913	1.7734		6.3875	1.1066	6.4488	2.5891	3.2419	4.4082	5.6743	2.1632
C7	1.1008	1.1066	1.1066	5.1377	6.3875	6.3875		5.6638	2.2259	5.7645	3.6837	2.5174	1.5061	4.9572
C8	5.1377	6.3875	6.3875	1.1008	1.1066	1.1066	5.6638		5.7645	2.2259	2.5174	3.6837	4.9572	1.5061
H9	3.1297	2.5891	2.5891	5.6563	6.4488	6.4488	2.2259	5.7645		4.9923	3.2798	2.0934	1.1004	4.5686
H10	5.6563	6.4488	6.4488	3.1297	2.5891	2.5891	5.7645	2.2259	4.9923		2.0934	3.2798	4.5686	1.1004
C11	3.5810	4.4082	4.4082	2.6731	3.2419	3.2419	3.6837	2.5174	3.2798	2.0934		1.2769	2.6076	1.3307
C12	2.6731	3.2419	3.2419	3.5810	4.4082	4.4082	2.5174	3.6837	2.0934	3.2798	1.2769		1.3307	2.6076
C13	2.1668	2.1632	2.1632	4.7124	5.6743	5.6743	1.5061	4.9572	1.1004	4.5686	2.6076	1.3307		3.9383
C14	4.7124	5.6743	5.6743	2.1668	2.1632	2.1632	4.9572	1.5061	4.5686	1.1004	1.3307	2.6076	3.9383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.480	H1	C7	H3	108.480
H1	C7	C13	111.490	H2	C7	H3	106.503
H2	C7	C13	110.858	H3	C7	C13	110.858
H4	C8	H5	108.480	H4	C8	H6	108.480
H4	C8	C14	111.490	H5	C8	H6	106.503
H5	C8	C14	110.858	H6	C8	C14	110.858
C7	C13	H9	116.436	C7	C13	C12	124.985
C8	C14	H10	116.436	C8	C14	C11	124.985
H9	C13	C12	118.579	H10	C14	C11	118.579
C11	C12	C13	179.963	C12	C11	C14	179.963

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

using model chemistry: PBEPBEultrafine/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	0.177
2	H	0.175
3	H	0.175
4	H	0.177
5	H	0.175
6	H	0.175
7	C	-0.511
8	C	-0.511
9	H	0.164
10	H	0.164
11	C	0.207
12	C	0.207
13	C	-0.387
14	C	-0.387

<r²>	267.850
(<r²>)^1/2	16.366

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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