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	hartrees
Energy at 0K	-233.453921
Energy at 298.15K	-233.460270
HF Energy	-233.453921
Nuclear repulsion energy	190.639966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3017	33.91
2	A₁	3108	3000	0.34
3	A₁	3017	2912	12.13
4	A₁	2194	2118	2.12
5	A₁	1499	1447	7.37
6	A₁	1411	1363	5.32
7	A₁	1391	1343	0.12
8	A₁	1118	1079	2.52
9	A₁	1082	1045	0.54
10	A₁	767	740	0.45
11	A₁	474	457	7.06
12	A₁	97	94	1.90
13	A₂	3058	2952	0.00
14	A₂	1483	1432	0.00
15	A₂	1055	1018	0.00
16	A₂	858	828	0.00
17	A₂	558	539	0.00
18	A₂	233	225	0.00
19	A₂	145	140	0.00
20	B₁	3058	2953	36.79
21	B₁	1484	1433	15.49
22	B₁	1053	1017	1.82
23	B₁	714	689	42.74
24	B₁	237	229	3.43
25	B₁	127	122	2.99
26	B₂	3125	3017	10.98
27	B₂	3108	3001	0.01
28	B₂	3016	2912	66.48
29	B₂	1715	1656	0.93
30	B₂	1486	1435	18.67
31	B₂	1410	1361	6.49
32	B₂	1293	1248	20.36
33	B₂	1100	1062	0.91
34	B₂	935	902	41.82
35	B₂	574	555	2.80
36	B₂	225	217	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.040	1.606
H2	0.861	3.353	0.793
H3	-0.861	3.353	0.793
H4	0.000	-2.040	1.606
H5	0.861	-3.353	0.793
H6	-0.861	-3.353	0.793
C7	0.000	2.703	0.742
C8	0.000	-2.703	0.742
H9	0.000	2.442	-1.420
H10	0.000	-2.442	-1.420
C11	0.000	-0.615	-0.527
C12	0.000	0.615	-0.527
C13	0.000	1.921	-0.511
C14	0.000	-1.921	-0.511

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7682	1.7682	4.0800	5.5215	5.5215	1.0887	4.8209	3.0523	5.4076	3.4051	2.5649	2.1201	4.4916
H2	1.7682		1.7227	5.5215	6.7059	6.9237	1.0803	6.1171	2.5433	6.2625	4.2691	3.1593	2.1192	5.5010
H3	1.7682	1.7227		5.5215	6.9237	6.7059	1.0803	6.1171	2.5433	6.2625	4.2691	3.1593	2.1192	5.5010
H4	4.0800	5.5215	5.5215		1.7682	1.7682	4.8209	1.0887	5.4076	3.0523	2.5649	3.4051	4.4916	2.1201
H5	5.5215	6.7059	6.9237	1.7682		1.7227	6.1171	1.0803	6.2625	2.5433	3.1593	4.2691	5.5010	2.1192
H6	5.5215	6.9237	6.7059	1.7682	1.7227		6.1171	1.0803	6.2625	2.5433	3.1593	4.2691	5.5010	2.1192
C7	1.0887	1.0803	1.0803	4.8209	6.1171	6.1171		5.4059	2.1779	5.5807	3.5520	2.4436	1.4770	4.7912
C8	4.8209	6.1171	6.1171	1.0887	1.0803	1.0803	5.4059		5.5807	2.1779	2.4436	3.5520	4.7912	1.4770
H9	3.0523	2.5433	2.5433	5.4076	6.2625	6.2625	2.1779	5.5807		4.8838	3.1844	2.0339	1.0474	4.4570
H10	5.4076	6.2625	6.2625	3.0523	2.5433	2.5433	5.5807	2.1779	4.8838		2.0339	3.1844	4.4570	1.0474
C11	3.4051	4.2691	4.2691	2.5649	3.1593	3.1593	3.5520	2.4436	3.1844	2.0339		1.2293	2.5362	1.3069
C12	2.5649	3.1593	3.1593	3.4051	4.2691	4.2691	2.4436	3.5520	2.0339	3.1844	1.2293		1.3069	2.5362
C13	2.1201	2.1192	2.1192	4.4916	5.5010	5.5010	1.4770	4.7912	1.0474	4.4570	2.5362	1.3069		3.8429
C14	4.4916	5.5010	5.5010	2.1201	2.1192	2.1192	4.7912	1.4770	4.4570	1.0474	1.3069	2.5362	3.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	109.225	H1	C7	H3	109.225
H1	C7	C13	110.542	H2	C7	H3	105.753
H2	C7	C13	110.984	H3	C7	C13	110.984
H4	C8	H5	109.225	H4	C8	H6	109.225
H4	C8	C14	110.542	H5	C8	H6	105.753
H5	C8	C14	110.984	H6	C8	C14	110.984
C7	C13	H9	118.260	C7	C13	C12	122.630
C8	C14	H10	118.260	C8	C14	C11	122.630
H9	C13	C12	119.110	H10	C14	C11	119.110
C11	C12	C13	179.315	C12	C11	C14	179.315

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

using model chemistry: B3LYP/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	0.138
2	H	0.125
3	H	0.125
4	H	0.138
5	H	0.125
6	H	0.125
7	C	-0.369
8	C	-0.369
9	H	0.146
10	H	0.146
11	C	-0.002
12	C	-0.002
13	C	-0.163
14	C	-0.163

<r²>	264.622
(<r²>)^1/2	16.267

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

using model chemistry: B3LYP/TZVP

States and conformations

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