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	hartrees
Energy at 0K	-233.071510
Energy at 298.15K	-233.077902
HF Energy	-233.071510
Nuclear repulsion energy	190.398383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3021	28.16
2	A₁	3161	3003	4.69
3	A₁	3059	2907	11.58
4	A₁	2242	2130	1.15
5	A₁	1521	1445	6.71
6	A₁	1431	1360	4.73
7	A₁	1406	1336	0.45
8	A₁	1147	1090	1.72
9	A₁	1090	1036	1.21
10	A₁	778	740	0.12
11	A₁	478	454	5.57
12	A₁	99	94	1.28
13	A₂	3116	2961	0.00
14	A₂	1505	1430	0.00
15	A₂	1060	1007	0.00
16	A₂	864	821	0.00
17	A₂	594	565	0.00
18	A₂	233	222	0.00
19	A₂	153	145	0.00
20	B₁	3116	2962	34.74
21	B₁	1506	1431	14.60
22	B₁	1058	1005	0.32
23	B₁	715	679	45.03
24	B₁	248	236	1.37
25	B₁	133	126	2.40
26	B₂	3179	3021	10.51
27	B₂	3161	3004	0.55
28	B₂	3058	2906	63.14
29	B₂	1757	1670	2.79
30	B₂	1508	1433	12.90
31	B₂	1426	1355	7.81
32	B₂	1300	1236	22.47
33	B₂	1120	1064	1.45
34	B₂	956	909	42.31
35	B₂	579	550	3.30
36	B₂	226	215	0.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	2.203	1.636
H2	0.881	3.465	0.746
H3	-0.881	3.465	0.746
H4	0.000	-2.203	1.636
H5	0.881	-3.465	0.746
H6	-0.881	-3.465	0.746
C7	0.000	2.811	0.727
C8	0.000	-2.811	0.727
H9	0.000	2.474	-1.462
H10	0.000	-2.474	-1.462
C11	0.000	-0.635	-0.503
C12	0.000	0.635	-0.503
C13	0.000	1.954	-0.502
C14	0.000	-1.954	-0.502

	H1	H2	H3	H4	H5	H6	C7	C8	H9	H10	C11	C12	C13	C14
H1		1.7777	1.7777	4.4062	5.8050	5.8050	1.0927	5.0953	3.1092	5.6101	3.5537	2.6517	2.1522	4.6749
H2	1.7777		1.7620	5.8050	6.9308	7.1512	1.0978	6.3375	2.5756	6.3979	4.3762	3.2167	2.1490	5.6310
H3	1.7777	1.7620		5.8050	7.1512	6.9308	1.0978	6.3375	2.5756	6.3979	4.3762	3.2167	2.1490	5.6310
H4	4.4062	5.8050	5.8050		1.7777	1.7777	5.0953	1.0927	5.6101	3.1092	2.6517	3.5537	4.6749	2.1522
H5	5.8050	6.9308	7.1512	1.7777		1.7620	6.3375	1.0978	6.3979	2.5756	3.2167	4.3762	5.6310	2.1490
H6	5.8050	7.1512	6.9308	1.7777	1.7620		6.3375	1.0978	6.3979	2.5756	3.2167	4.3762	5.6310	2.1490
C7	1.0927	1.0978	1.0978	5.0953	6.3375	6.3375		5.6211	2.2147	5.7204	3.6587	2.4991	1.4982	4.9210
C8	5.0953	6.3375	6.3375	1.0927	1.0978	1.0978	5.6211		5.7204	2.2147	2.4991	3.6587	4.9210	1.4982
H9	3.1092	2.5756	2.5756	5.6101	6.3979	6.3979	2.2147	5.7204		4.9489	3.2541	2.0742	1.0915	4.5316
H10	5.6101	6.3979	6.3979	3.1092	2.5756	2.5756	5.7204	2.2147	4.9489		2.0742	3.2541	4.5316	1.0915
C11	3.5537	4.3762	4.3762	2.6517	3.2167	3.2167	3.6587	2.4991	3.2541	2.0742		1.2703	2.5895	1.3192
C12	2.6517	3.2167	3.2167	3.5537	4.3762	4.3762	2.4991	3.6587	2.0742	3.2541	1.2703		1.3192	2.5895
C13	2.1522	2.1490	2.1490	4.6749	5.6310	5.6310	1.4982	4.9210	1.0915	4.5316	2.5895	1.3192		3.9087
C14	4.6749	5.6310	5.6310	2.1522	2.1490	2.1490	4.9210	1.4982	4.5316	1.0915	1.3192	2.5895	3.9087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C7	H2	108.488	H1	C7	H3	108.488
H1	C7	C13	111.372	H2	C7	H3	106.731
H2	C7	C13	110.803	H3	C7	C13	110.803
H4	C8	H5	108.488	H4	C8	H6	108.488
H4	C8	C14	111.372	H5	C8	H6	106.731
H5	C8	C14	110.803	H6	C8	C14	110.803
C7	C13	H9	116.686	C7	C13	C12	124.885
C8	C14	H10	116.686	C8	C14	C11	124.885
H9	C13	C12	118.429	H10	C14	C11	118.429
C11	C12	C13	179.969	C12	C11	C14	179.969

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

using model chemistry: PBE1PBE/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	0.193
2	H	0.189
3	H	0.189
4	H	0.193
5	H	0.189
6	H	0.189
7	C	-0.551
8	C	-0.551
9	H	0.189
10	H	0.189
11	C	0.169
12	C	0.169
13	C	-0.377
14	C	-0.377

<r²>	264.175
(<r²>)^1/2	16.253

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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