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	hartrees
Energy at 0K	-231.959659
Energy at 298.15K	-231.966011
Nuclear repulsion energy	190.746804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3033	26.38
2	A₁	3151	3015	1.16
3	A₁	3052	2920	8.01
4	A₁	2253	2155	0.54
5	A₁	1551	1484	7.01
6	A₁	1451	1389	12.25
7	A₁	1408	1347	0.11
8	A₁	1127	1078	4.17
9	A₁	1104	1056	0.04
10	A₁	774	741	0.08
11	A₁	480	459	5.31
12	A₁	95	91	1.77
13	A₂	3104	2970	0.00
14	A₂	1542	1475	0.00
15	A₂	1087	1040	0.00
16	A₂	876	838	0.00
17	A₂	574	549	0.00
18	A₂	232	222	0.00
19	A₂	141	135	0.00
20	B₁	3105	2970	30.57
21	B₁	1543	1476	20.69
22	B₁	1084	1037	0.12
23	B₁	727	695	64.20
24	B₁	229	219	1.89
25	B₁	123	118	2.94
26	B₂	3170	3033	4.93
27	B₂	3152	3015	0.08
28	B₂	3052	2920	43.55
29	B₂	1736	1660	1.23
30	B₂	1540	1474	14.75
31	B₂	1447	1385	2.19
32	B₂	1322	1265	15.11
33	B₂	1118	1070	11.98
34	B₂	944	903	35.67
35	B₂	572	547	3.33
36	B₂	218	209	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.155	1.631
H2	0.884	3.435	0.770
H3	-0.884	3.435	0.770
H4	0.000	-2.155	1.631
H5	0.884	-3.435	0.770
H6	-0.884	-3.435	0.770
C7	0.000	2.787	0.741
C8	0.000	-2.787	0.741
H9	0.000	2.483	-1.459
H10	0.000	-2.483	-1.459
C11	0.000	-0.632	-0.516
C12	0.000	0.632	-0.516
C13	0.000	1.948	-0.511
C14	0.000	-1.948	-0.511

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7783	1.7783	4.3090	5.7243	5.7243	1.0910	5.0207	3.1069	5.5725	3.5175	2.6310	2.1517	4.6277
H2	1.7783		1.7673	5.7243	6.8706	7.0942	1.0964	6.2846	2.5794	6.3856	4.3565	3.2075	2.1526	5.6035
H3	1.7783	1.7673		5.7243	7.0942	6.8706	1.0964	6.2846	2.5794	6.3856	4.3565	3.2075	2.1526	5.6035
H4	4.3090	5.7243	5.7243		1.7783	1.7783	5.0207	1.0910	5.5725	3.1069	2.6310	3.5175	4.6277	2.1517
H5	5.7243	6.8706	7.0942	1.7783		1.7673	6.2846	1.0964	6.3856	2.5794	3.2075	4.3565	5.6035	2.1526
H6	5.7243	7.0942	6.8706	1.7783	1.7673		6.2846	1.0964	6.3856	2.5794	3.2075	4.3565	5.6035	2.1526
C7	1.0910	1.0964	1.0964	5.0207	6.2846	6.2846		5.5737	2.2212	5.7110	3.6430	2.4943	1.5077	4.8976
C8	5.0207	6.2846	6.2846	1.0910	1.0964	1.0964	5.5737		5.7110	2.2212	2.4943	3.6430	4.8976	1.5077
H9	3.1069	2.5794	2.5794	5.5725	6.3856	6.3856	2.2212	5.7110		4.9664	3.2554	2.0773	1.0885	4.5312
H10	5.5725	6.3856	6.3856	3.1069	2.5794	2.5794	5.7110	2.2212	4.9664		2.0773	3.2554	4.5312	1.0885
C11	3.5175	4.3565	4.3565	2.6310	3.2075	3.2075	3.6430	2.4943	3.2554	2.0773		1.2649	2.5803	1.3154
C12	2.6310	3.2075	3.2075	3.5175	4.3565	4.3565	2.4943	3.6430	2.0773	3.2554	1.2649		1.3154	2.5803
C13	2.1517	2.1526	2.1526	4.6277	5.6035	5.6035	1.5077	4.8976	1.0885	4.5312	2.5803	1.3154		3.8956
C14	4.6277	5.6035	5.6035	2.1517	2.1526	2.1526	4.8976	1.5077	4.5312	1.0885	1.3154	2.5803	3.8956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.776	H1	C7	H3	108.776
H1	C7	C13	110.764	H2	C7	H3	107.405
H2	C7	C13	110.515	H3	C7	C13	110.515
H4	C8	H5	108.776	H4	C8	H6	108.776
H4	C8	C14	110.764	H5	C8	H6	107.405
H5	C8	C14	110.515	H6	C8	C14	110.515
C7	C13	H9	116.720	C7	C13	C12	124.006
C8	C14	H10	116.720	C8	C14	C11	124.006
H9	C13	C12	119.274	H10	C14	C11	119.274
C11	C12	C13	179.810	C12	C11	C14	179.810

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

using model chemistry: B1B95/3-21G

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	0.226
2	H	0.225
3	H	0.225
4	H	0.226
5	H	0.225
6	H	0.225
7	C	-0.638
8	C	-0.638
9	H	0.232
10	H	0.232
11	C	0.012
12	C	0.012
13	C	-0.282
14	C	-0.282

<r²>	261.829
(<r²>)^1/2	16.181

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

using model chemistry: B1B95/3-21G

States and conformations

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