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	hartrees
Energy at 0K	-231.844564
Energy at 298.15K	-231.851320
HF Energy	-231.844564
Nuclear repulsion energy	191.857687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	2987	25.34
2	A₁	3256	2958	14.71
3	A₁	3162	2873	15.72
4	A₁	2359	2143	2.00
5	A₁	1615	1468	6.88
6	A₁	1538	1398	2.94
7	A₁	1503	1365	0.07
8	A₁	1199	1089	3.36
9	A₁	1154	1049	0.90
10	A₁	817	743	0.68
11	A₁	508	461	9.89
12	A₁	107	97	2.15
13	A₂	3208	2914	0.00
14	A₂	1601	1455	0.00
15	A₂	1160	1054	0.00
16	A₂	952	865	0.00
17	A₂	583	530	0.00
18	A₂	252	229	0.00
19	A₂	165	150	0.00
20	B₁	3208	2915	59.54
21	B₁	1602	1456	13.34
22	B₁	1161	1055	5.91
23	B₁	795	722	39.98
24	B₁	252	229	5.18
25	B₁	142	129	3.41
26	B₂	3288	2988	13.39
27	B₂	3256	2958	7.38
28	B₂	3161	2872	96.24
29	B₂	1855	1686	0.01
30	B₂	1605	1458	11.11
31	B₂	1532	1392	22.31
32	B₂	1389	1262	27.61
33	B₂	1189	1080	1.56
34	B₂	989	899	28.22
35	B₂	637	579	2.00
36	B₂	253	230	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.052	1.607
H2	0.860	3.352	0.790
H3	-0.860	3.352	0.790
H4	0.000	-2.052	1.607
H5	0.860	-3.352	0.790
H6	-0.860	-3.352	0.790
C7	0.000	2.705	0.743
C8	0.000	-2.705	0.743
H9	0.000	2.430	-1.422
H10	0.000	-2.430	-1.422
C11	0.000	-0.615	-0.527
C12	0.000	0.615	-0.527
C13	0.000	1.914	-0.511
C14	0.000	-1.914	-0.511

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7597	1.7597	4.1031	5.5318	5.5318	1.0833	4.8341	3.0526	5.4092	3.4157	2.5722	2.1226	4.4962
H2	1.7597		1.7194	5.5318	6.7032	6.9202	1.0769	6.1171	2.5459	6.2497	4.2675	3.1559	2.1207	5.4921
H3	1.7597	1.7194		5.5318	6.9202	6.7032	1.0769	6.1171	2.5459	6.2497	4.2675	3.1559	2.1207	5.4921
H4	4.1031	5.5318	5.5318		1.7597	1.7597	4.8341	1.0833	5.4092	3.0526	2.5722	3.4157	4.4962	2.1226
H5	5.5318	6.7032	6.9202	1.7597		1.7194	6.1171	1.0769	6.2497	2.5459	3.1559	4.2675	5.4921	2.1207
H6	5.5318	6.9202	6.7032	1.7597	1.7194		6.1171	1.0769	6.2497	2.5459	3.1559	4.2675	5.4921	2.1207
C7	1.0833	1.0769	1.0769	4.8341	6.1171	6.1171		5.4093	2.1821	5.5723	3.5547	2.4448	1.4821	4.7863
C8	4.8341	6.1171	6.1171	1.0833	1.0769	1.0769	5.4093		5.5723	2.1821	2.4448	3.5547	4.7863	1.4821
H9	3.0526	2.5459	2.5459	5.4092	6.2497	6.2497	2.1821	5.5723		4.8599	3.1742	2.0232	1.0466	4.4389
H10	5.4092	6.2497	6.2497	3.0526	2.5459	2.5459	5.5723	2.1821	4.8599		2.0232	3.1742	4.4389	1.0466
C11	3.4157	4.2675	4.2675	2.5722	3.1559	3.1559	3.5547	2.4448	3.1742	2.0232		1.2310	2.5300	1.2991
C12	2.5722	3.1559	3.1559	3.4157	4.2675	4.2675	2.4448	3.5547	2.0232	3.1742	1.2310		1.2991	2.5300
C13	2.1226	2.1207	2.1207	4.4962	5.4921	5.4921	1.4821	4.7863	1.0466	4.4389	2.5300	1.2991		3.8289
C14	4.4962	5.4921	5.4921	2.1226	2.1207	2.1207	4.7863	1.4821	4.4389	1.0466	1.2991	2.5300	3.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	109.096	H1	C7	H3	109.096
H1	C7	C13	110.706	H2	C7	H3	105.927
H2	C7	C13	110.940	H3	C7	C13	110.940
H4	C8	H5	109.096	H4	C8	H6	109.096
H4	C8	C14	110.706	H5	C8	H6	105.927
H5	C8	C14	110.940	H6	C8	C14	110.940
C7	C13	H9	118.276	C7	C13	C12	122.918
C8	C14	H10	118.276	C8	C14	C11	122.918
H9	C13	C12	118.806	H10	C14	C11	118.806
C11	C12	C13	179.300	C12	C11	C14	179.300

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

using model chemistry: HF/TZVP

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	0.114
2	H	0.091
3	H	0.091
4	H	0.114
5	H	0.091
6	H	0.091
7	C	-0.265
8	C	-0.265
9	H	0.131
10	H	0.131
11	C	0.026
12	C	0.026
13	C	-0.188
14	C	-0.188

<r²>	261.199
(<r²>)^1/2	16.162

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

using model chemistry: HF/TZVP

States and conformations

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