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	hartrees
Energy at 0K	-231.967689
Energy at 298.15K	-231.974416
HF Energy	-231.967689
Nuclear repulsion energy	190.507233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3032	12.28
2	A₁	3141	2975	4.86
3	A₁	3093	2930	6.48
4	A₁	2282	2162	0.43
5	A₁	1568	1485	7.40
6	A₁	1469	1391	11.52
7	A₁	1415	1340	0.01
8	A₁	1143	1082	3.87
9	A₁	1106	1048	0.04
10	A₁	788	746	0.08
11	A₁	489	463	5.68
12	A₁	102	96	1.81
13	A₂	3143	2977	0.00
14	A₂	1563	1481	0.00
15	A₂	1109	1050	0.00
16	A₂	891	844	0.00
17	A₂	583	552	0.00
18	A₂	250	237	0.00
19	A₂	229	217	0.00
20	B₁	3144	2978	21.99
21	B₁	1564	1482	20.50
22	B₁	1107	1049	0.01
23	B₁	741	702	61.33
24	B₁	248	235	0.01
25	B₁	192	182	5.59
26	B₂	3201	3032	1.94
27	B₂	3141	2976	0.00
28	B₂	3093	2930	29.61
29	B₂	1751	1658	0.94
30	B₂	1559	1477	13.74
31	B₂	1466	1388	2.16
32	B₂	1324	1254	14.72
33	B₂	1136	1076	12.91
34	B₂	951	901	26.49
35	B₂	600	569	2.39
36	B₂	234	222	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.140	1.633
H2	0.885	3.428	0.781
H3	-0.885	3.428	0.781
H4	0.000	-2.140	1.633
H5	0.885	-3.428	0.781
H6	-0.885	-3.428	0.781
C7	0.000	2.782	0.750
C8	0.000	-2.782	0.750
H9	0.000	2.491	-1.459
H10	0.000	-2.491	-1.459
C11	0.000	-0.635	-0.525
C12	0.000	0.635	-0.525
C13	0.000	1.949	-0.515
C14	0.000	-1.949	-0.515

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7801	1.7801	4.2803	5.7023	5.7023	1.0917	5.0009	3.1122	5.5685	3.5152	2.6310	2.1566	4.6195
H2	1.7801		1.7702	5.7023	6.8566	7.0814	1.0963	6.2733	2.5849	6.3905	4.3586	3.2081	2.1565	5.6021
H3	1.7801	1.7702		5.7023	7.0814	6.8566	1.0963	6.2733	2.5849	6.3905	4.3586	3.2081	2.1565	5.6021
H4	4.2803	5.7023	5.7023		1.7801	1.7801	5.0009	1.0917	5.5685	3.1122	2.6310	3.5152	4.6195	2.1566
H5	5.7023	6.8566	7.0814	1.7801		1.7702	6.2733	1.0963	6.3905	2.5849	3.2081	4.3586	5.6021	2.1565
H6	5.7023	7.0814	6.8566	1.7801	1.7702		6.2733	1.0963	6.3905	2.5849	3.2081	4.3586	5.6021	2.1565
C7	1.0917	1.0963	1.0963	5.0009	6.2733	6.2733		5.5644	2.2286	5.7172	3.6471	2.4973	1.5147	4.8979
C8	5.0009	6.2733	6.2733	1.0917	1.0963	1.0963	5.5644		5.7172	2.2286	2.4973	3.6471	4.8979	1.5147
H9	3.1122	2.5849	2.5849	5.5685	6.3905	6.3905	2.2286	5.7172		4.9816	3.2624	2.0780	1.0883	4.5395
H10	5.5685	6.3905	6.3905	3.1122	2.5849	2.5849	5.7172	2.2286	4.9816		2.0780	3.2624	4.5395	1.0883
C11	3.5152	4.3586	4.3586	2.6310	3.2081	3.2081	3.6471	2.4973	3.2624	2.0780		1.2697	2.5843	1.3147
C12	2.6310	3.2081	3.2081	3.5152	4.3586	4.3586	2.4973	3.6471	2.0780	3.2624	1.2697		1.3147	2.5843
C13	2.1566	2.1565	2.1565	4.6195	5.6021	5.6021	1.5147	4.8979	1.0883	4.5395	2.5843	1.3147		3.8989
C14	4.6195	5.6021	5.6021	2.1566	2.1565	2.1565	4.8979	1.5147	4.5395	1.0883	1.3147	2.5843	3.8989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.895	H1	C7	H3	108.895
H1	C7	C13	110.624	H2	C7	H3	107.679
H2	C7	C13	110.339	H3	C7	C13	110.339
H4	C8	H5	108.895	H4	C8	H6	108.895
H4	C8	C14	110.624	H5	C8	H6	107.679
H5	C8	C14	110.339	H6	C8	C14	110.339
C7	C13	H9	116.822	C7	C13	C12	123.770
C8	C14	H10	116.822	C8	C14	C11	123.770
H9	C13	C12	119.408	H10	C14	C11	119.408
C11	C12	C13	179.580	C12	C11	C14	179.580

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

using model chemistry: M06-2X/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	0.217
2	H	0.216
3	H	0.216
4	H	0.217
5	H	0.216
6	H	0.216
7	C	-0.602
8	C	-0.602
9	H	0.230
10	H	0.230
11	C	-0.014
12	C	-0.014
13	C	-0.262
14	C	-0.262

<r²>	262.028
(<r²>)^1/2	16.187

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

using model chemistry: M06-2X/3-21G*

States and conformations

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