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	hartrees
Energy at 0K	-231.793282
Energy at 298.15K	-231.800374
Nuclear repulsion energy	195.432083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3148	24.71
2	A₁	3107	3079	26.17
3	A₁	3093	3065	2.69
4	A₁	3085	3057	1.83
5	A₁	1626	1611	0.02
6	A₁	1581	1567	0.00
7	A₁	1438	1425	0.18
8	A₁	1346	1334	4.45
9	A₁	1288	1276	0.67
10	A₁	1102	1092	2.07
11	A₁	883	875	0.13
12	A₁	398	394	0.00
13	A₁	166	164	0.02
14	A₂	1009	1000	0.00
15	A₂	950	942	0.00
16	A₂	899	891	0.00
17	A₂	715	708	0.00
18	A₂	318	315	0.00
19	A₂	156	155	0.00
20	B₁	1001	991	45.70
21	B₁	904	896	125.45
22	B₁	820	813	2.00
23	B₁	587	581	34.61
24	B₁	103	102	0.45
25	B₂	3176	3147	0.21
26	B₂	3093	3065	0.41
27	B₂	3085	3057	7.20
28	B₂	3072	3044	0.02
29	B₂	1630	1615	8.91
30	B₂	1483	1470	7.49
31	B₂	1390	1378	0.25
32	B₂	1307	1295	0.11
33	B₂	1205	1194	4.07
34	B₂	964	956	4.98
35	B₂	692	686	0.05
36	B₂	351	348	9.16

Atom	y (Å)	z (Å)
C1	0.683	0.768
C2	-0.683	0.768
C3	1.548	-0.401
C4	-1.548	-0.401
C5	2.900	-0.328
C6	-2.900	-0.328
H7	1.199	1.737
H8	-1.199	1.737
H9	1.071	-1.388
H10	-1.071	-1.388
H11	3.416	0.638
H12	-3.416	0.638
H13	3.526	-1.223
H14	-3.526	-1.223

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3668	1.4545	2.5196	2.4725	3.7470	1.0973	2.1170	2.1903	2.7792	2.7361	4.1019	3.4709	4.6568
C2	1.3668		2.5196	1.4545	3.7470	2.4725	2.1170	1.0973	2.7792	2.1903	4.1019	2.7361	4.6568	3.4709
C3	1.4545	2.5196		3.0969	1.3533	4.4488	2.1663	3.4812	1.0962	2.7987	2.1377	5.0725	2.1418	5.1407
C4	2.5196	1.4545	3.0969		4.4488	1.3533	3.4812	2.1663	2.7987	1.0962	5.0725	2.1377	5.1407	2.1418
C5	2.4725	3.7470	1.3533	4.4488		5.7995	2.6749	4.5893	2.1141	4.1094	1.0955	6.3897	1.0930	6.4880
C6	3.7470	2.4725	4.4488	1.3533	5.7995		4.5893	2.6749	4.1094	2.1141	6.3897	1.0955	6.4880	1.0930
H7	1.0973	2.1170	2.1663	3.4812	2.6749	4.5893		2.3979	3.1271	3.8618	2.4747	4.7443	3.7654	5.5757
H8	2.1170	1.0973	3.4812	2.1663	4.5893	2.6749	2.3979		3.8618	3.1271	4.7443	2.4747	5.5757	3.7654
H9	2.1903	2.7792	1.0962	2.7987	2.1141	4.1094	3.1271	3.8618		2.1412	3.0997	4.9232	2.4610	4.5996
H10	2.7792	2.1903	2.7987	1.0962	4.1094	2.1141	3.8618	3.1271	2.1412		4.9232	3.0997	4.5996	2.4610
H11	2.7361	4.1019	2.1377	5.0725	1.0955	6.3897	2.4747	4.7443	3.0997	4.9232		6.8329	1.8650	7.1878
H12	4.1019	2.7361	5.0725	2.1377	6.3897	1.0955	4.7443	2.4747	4.9232	3.0997	6.8329		7.1878	1.8650
H13	3.4709	4.6568	2.1418	5.1407	1.0930	6.4880	3.7654	5.5757	2.4610	4.5996	1.8650	7.1878		7.0522
H14	4.6568	3.4709	5.1407	2.1418	6.4880	1.0930	5.5757	3.7654	4.5996	2.4610	7.1878	1.8650	7.0522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.495	C1	C2	H8	118.022
C1	C3	C5	123.384	C1	C3	H9	117.661
C2	C1	C3	126.495	C2	C1	H7	118.022
C2	C4	C6	123.384	C2	C4	H10	117.661
C3	C1	H7	115.483	C3	C5	H11	121.251
C3	C5	H13	121.851	C4	C2	H8	115.483
C4	C6	H12	121.251	C4	C6	H14	121.851
C5	C3	H9	118.955	C6	C4	H10	118.955
H11	C5	H13	116.898	H12	C6	H14	116.898

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)

using model chemistry: PBEPBE/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	C	-0.198
2	C	-0.198
3	C	-0.207
4	C	-0.207
5	C	-0.392
6	C	-0.392
7	H	0.197
8	H	0.197
9	H	0.200
10	H	0.200
11	H	0.197
12	H	0.197
13	H	0.202
14	H	0.202

<r²>	235.024
(<r²>)^1/2	15.331

All results from a given calculation for C6H8 ((Z)-hexa-1,3,5-triene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₈ ((Z)-hexa-1,3,5-triene)