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	hartrees
Energy at 0K	-233.075870
Energy at 298.15K	-233.082205
HF Energy	-232.820343
Nuclear repulsion energy	190.051318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3017	33.88
2	A₁	3163	3002	3.69
3	A₁	3067	2912	12.86
4	A₁	2203	2091	0.80
5	A₁	1543	1465	5.27
6	A₁	1452	1378	3.09
7	A₁	1419	1347	0.00
8	A₁	1143	1085	1.70
9	A₁	1098	1042	0.80
10	A₁	775	736	0.30
11	A₁	476	452	5.72
12	A₁	99	94	1.10
13	A₂	3122	2963	0.00
14	A₂	1529	1452	0.00
15	A₂	1075	1021	0.00
16	A₂	861	817	0.00
17	A₂	557	528	0.00
18	A₂	231	220	0.00
19	A₂	144	137	0.00
20	B₁	3122	2963	43.54
21	B₁	1530	1452	10.91
22	B₁	1073	1018	0.54
23	B₁	712	676	39.25
24	B₁	241	229	1.37
25	B₁	129	123	1.85
26	B₂	3179	3017	15.76
27	B₂	3163	3002	0.26
28	B₂	3067	2911	66.07
29	B₂	1729	1641	3.65
30	B₂	1533	1455	9.57
31	B₂	1448	1375	14.34
32	B₂	1316	1249	20.96
33	B₂	1124	1067	2.95
34	B₂	956	907	30.83
35	B₂	571	542	2.80
36	B₂	224	213	0.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.029	1.603
H2	0.862	3.350	0.798
H3	-0.862	3.350	0.798
H4	0.000	-2.029	1.603
H5	0.862	-3.350	0.798
H6	-0.862	-3.350	0.798
C7	0.000	2.701	0.744
C8	0.000	-2.701	0.744
H9	0.000	2.450	-1.419
H10	0.000	-2.450	-1.419
C11	0.000	-0.617	-0.528
C12	0.000	0.617	-0.528
C13	0.000	1.927	-0.513
C14	0.000	-1.927	-0.513

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7701	1.7701	4.0582	5.5064	5.5064	1.0897	4.8068	3.0506	5.4031	3.3970	2.5566	2.1180	4.4858
H2	1.7701		1.7231	5.5064	6.6994	6.9174	1.0801	6.1115	2.5430	6.2688	4.2700	3.1579	2.1182	5.5046
H3	1.7701	1.7231		5.5064	6.9174	6.6994	1.0801	6.1115	2.5430	6.2688	4.2700	3.1579	2.1182	5.5046
H4	4.0582	5.5064	5.5064		1.7701	1.7701	4.8068	1.0897	5.4031	3.0506	2.5566	3.3970	4.4858	2.1180
H5	5.5064	6.6994	6.9174	1.7701		1.7231	6.1115	1.0801	6.2688	2.5430	3.1579	4.2700	5.5046	2.1182
H6	5.5064	6.9174	6.6994	1.7701	1.7231		6.1115	1.0801	6.2688	2.5430	3.1579	4.2700	5.5046	2.1182
C7	1.0897	1.0801	1.0801	4.8068	6.1115	6.1115		5.4011	2.1776	5.5866	3.5528	2.4419	1.4764	4.7949
C8	4.8068	6.1115	6.1115	1.0897	1.0801	1.0801	5.4011		5.5866	2.1776	2.4419	3.5528	4.7949	1.4764
H9	3.0506	2.5430	2.5430	5.4031	6.2688	6.2688	2.1776	5.5866		4.9006	3.1935	2.0386	1.0464	4.4696
H10	5.4031	6.2688	6.2688	3.0506	2.5430	2.5430	5.5866	2.1776	4.9006		2.0386	3.1935	4.4696	1.0464
C11	3.3970	4.2700	4.2700	2.5566	3.1579	3.1579	3.5528	2.4419	3.1935	2.0386		1.2330	2.5431	1.3101
C12	2.5566	3.1579	3.1579	3.3970	4.2700	4.2700	2.4419	3.5528	2.0386	3.1935	1.2330		1.3101	2.5431
C13	2.1180	2.1182	2.1182	4.4858	5.5046	5.5046	1.4764	4.7949	1.0464	4.4696	2.5431	1.3101		3.8531
C14	4.4858	5.5046	5.5046	2.1180	2.1182	2.1182	4.7949	1.4764	4.4696	1.0464	1.3101	2.5431	3.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	109.331	H1	C7	H3	109.331
H1	C7	C13	110.344	H2	C7	H3	105.818
H2	C7	C13	110.952	H3	C7	C13	110.952
H4	C8	H5	109.331	H4	C8	H6	109.331
H4	C8	C14	110.344	H5	C8	H6	105.818
H5	C8	C14	110.952	H6	C8	C14	110.952
C7	C13	H9	118.350	C7	C13	C12	122.287
C8	C14	H10	118.350	C8	C14	C11	122.287
H9	C13	C12	119.362	H10	C14	C11	119.362
C11	C12	C13	179.329	C12	C11	C14	179.329

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

using model chemistry: B2PLYP/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	0.174
2	H	0.167
3	H	0.167
4	H	0.174
5	H	0.167
6	H	0.167
7	C	-0.486
8	C	-0.486
9	H	0.176
10	H	0.176
11	C	0.137
12	C	0.137
13	C	-0.336
14	C	-0.336

<r²>	265.181
(<r²>)^1/2	16.284

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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