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	hartrees
Energy at 0K	-233.190425
Energy at 298.15K	-233.196828
Nuclear repulsion energy	190.101587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3029	39.82
2	A₁	3155	3009	4.64
3	A₁	3050	2909	13.86
4	A₁	2251	2147	1.05
5	A₁	1535	1464	7.45
6	A₁	1450	1383	8.98
7	A₁	1419	1354	0.02
8	A₁	1150	1097	3.13
9	A₁	1112	1060	1.24
10	A₁	777	741	0.09
11	A₁	480	458	5.36
12	A₁	99	94	1.61
13	A₂	3113	2969	0.00
14	A₂	1523	1452	0.00
15	A₂	1083	1033	0.00
16	A₂	888	847	0.00
17	A₂	586	559	0.00
18	A₂	237	226	0.00
19	A₂	139	133	0.00
20	B₁	3113	2969	44.12
21	B₁	1523	1453	19.73
22	B₁	1082	1032	0.10
23	B₁	742	707	55.39
24	B₁	235	224	1.69
25	B₁	123	117	2.58
26	B₂	3175	3028	12.04
27	B₂	3156	3010	0.21
28	B₂	3049	2908	71.97
29	B₂	1748	1667	1.65
30	B₂	1525	1454	15.17
31	B₂	1448	1381	2.18
32	B₂	1325	1263	16.39
33	B₂	1129	1077	4.30
34	B₂	966	921	39.83
35	B₂	582	555	3.72
36	B₂	231	220	0.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.215	1.636
H2	0.881	3.472	0.746
H3	-0.881	3.472	0.746
H4	0.000	-2.215	1.636
H5	0.881	-3.472	0.746
H6	-0.881	-3.472	0.746
C7	0.000	2.819	0.727
C8	0.000	-2.819	0.727
H9	0.000	2.483	-1.458
H10	0.000	-2.483	-1.458
C11	0.000	-0.636	-0.503
C12	0.000	0.636	-0.503
C13	0.000	1.958	-0.503
C14	0.000	-1.958	-0.503

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7743	1.7743	4.4294	5.8229	5.8229	1.0913	5.1153	3.1050	5.6247	3.5638	2.6580	2.1539	4.6889
H2	1.7743		1.7612	5.8229	6.9440	7.1639	1.0963	6.3527	2.5708	6.4104	4.3831	3.2213	2.1510	5.6410
H3	1.7743	1.7612		5.8229	7.1639	6.9440	1.0963	6.3527	2.5708	6.4104	4.3831	3.2213	2.1510	5.6410
H4	4.4294	5.8229	5.8229		1.7743	1.7743	5.1153	1.0913	5.6247	3.1050	2.6580	3.5638	4.6889	2.1539
H5	5.8229	6.9440	7.1639	1.7743		1.7612	6.3527	1.0963	6.4104	2.5708	3.2213	4.3831	5.6410	2.1510
H6	5.8229	7.1639	6.9440	1.7743	1.7612		6.3527	1.0963	6.4104	2.5708	3.2213	4.3831	5.6410	2.1510
C7	1.0913	1.0963	1.0963	5.1153	6.3527	6.3527		5.6386	2.2106	5.7348	3.6678	2.5058	1.5016	4.9332
C8	5.1153	6.3527	6.3527	1.0913	1.0963	1.0963	5.6386		5.7348	2.2106	2.5058	3.6678	4.9332	1.5016
H9	3.1050	2.5708	2.5708	5.6247	6.4104	6.4104	2.2106	5.7348		4.9661	3.2621	2.0791	1.0896	4.5426
H10	5.6247	6.4104	6.4104	3.1050	2.5708	2.5708	5.7348	2.2106	4.9661		2.0791	3.2621	4.5426	1.0896
C11	3.5638	4.3831	4.3831	2.6580	3.2213	3.2213	3.6678	2.5058	3.2621	2.0791		1.2723	2.5942	1.3219
C12	2.6580	3.2213	3.2213	3.5638	4.3831	4.3831	2.5058	3.6678	2.0791	3.2621	1.2723		1.3219	2.5942
C13	2.1539	2.1510	2.1510	4.6889	5.6410	5.6410	1.5016	4.9332	1.0896	4.5426	2.5942	1.3219		3.9162
C14	4.6889	5.6410	5.6410	2.1539	2.1510	2.1510	4.9332	1.5016	4.5426	1.0896	1.3219	2.5942	3.9162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.401	H1	C7	H3	108.401
H1	C7	C13	111.361	H2	C7	H3	106.884
H2	C7	C13	110.820	H3	C7	C13	110.820
H4	C8	H5	108.401	H4	C8	H6	108.401
H4	C8	C14	111.361	H5	C8	H6	106.884
H5	C8	C14	110.820	H6	C8	C14	110.820
C7	C13	H9	116.202	C7	C13	C12	124.992
C8	C14	H10	116.202	C8	C14	C11	124.992
H9	C13	C12	118.806	H10	C14	C11	118.806
C11	C12	C13	179.996	C12	C11	C14	179.996

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

using model chemistry: B1B95/6-31G

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	0.173
2	H	0.170
3	H	0.170
4	H	0.173
5	H	0.170
6	H	0.170
7	C	-0.489
8	C	-0.489
9	H	0.174
10	H	0.174
11	C	-0.004
12	C	-0.004
13	C	-0.194
14	C	-0.194

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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