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	hartrees
Energy at 0K	-37.420929
Energy at 298.15K	-37.428525
Nuclear repulsion energy	103.321424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3438	3099	114.62
2	A₁	3398	3063	20.07
3	A₁	3378	3045	42.70
4	A₁	3339	3010	2.98
5	A₁	1871	1687	0.04
6	A₁	1755	1582	0.32
7	A₁	1563	1409	0.80
8	A₁	1471	1326	2.15
9	A₁	1409	1270	0.87
10	A₁	1192	1075	1.79
11	A₁	952	858	0.00
12	A₁	418	376	0.04
13	A₁	179	162	0.04
14	A₂	1167	1051	0.00
15	A₂	1145	1032	0.00
16	A₂	1086	979	0.00
17	A₂	808	728	0.00
18	A₂	382	344	0.00
19	A₂	159	143	0.00
20	B₁	1158	1044	23.31
21	B₁	1095	987	218.57
22	B₁	962	868	12.97
23	B₁	681	613	51.77
24	B₁	109	99	0.21
25	B₂	3436	3098	3.22
26	B₂	3380	3047	4.23
27	B₂	3342	3012	11.84
28	B₂	3336	3007	28.60
29	B₂	1822	1642	27.15
30	B₂	1617	1458	15.86
31	B₂	1511	1362	1.53
32	B₂	1431	1290	1.65
33	B₂	1316	1186	2.47
34	B₂	1037	935	7.30
35	B₂	730	658	1.21
36	B₂	379	341	13.87

Atom	y (Å)	z (Å)
C1	0.680	0.779
C2	-0.680	0.779
C3	1.563	-0.410
C4	-1.563	-0.410
C5	2.915	-0.316
C6	-2.915	-0.316
H7	1.188	1.732
H8	-1.188	1.732
H9	1.106	-1.387
H10	-1.106	-1.387
H11	3.417	0.640
H12	-3.417	0.640
H13	3.541	-1.196
H14	-3.541	-1.196

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3604	1.4810	2.5392	2.4887	3.7583	1.0802	2.0974	2.2069	2.8070	2.7405	4.0998	3.4761	4.6602
C2	1.3604		2.5392	1.4810	3.7583	2.4887	2.0974	1.0802	2.8070	2.2069	4.0998	2.7405	4.6602	3.4761
C3	1.4810	2.5392		3.1269	1.3547	4.4793	2.1750	3.4871	1.0785	2.8424	2.1307	5.0902	2.1279	5.1645
C4	2.5392	1.4810	3.1269		4.4793	1.3547	3.4871	2.1750	2.8424	1.0785	5.0902	2.1307	5.1645	2.1279
C5	2.4887	3.7583	1.3547	4.4793		5.8298	2.6796	4.5859	2.1018	4.1608	1.0807	6.4040	1.0794	6.5155
C6	3.7583	2.4887	4.4793	1.3547	5.8298		4.5859	2.6796	4.1608	2.1018	6.4040	1.0807	6.5155	1.0794
H7	1.0802	2.0974	2.1750	3.4871	2.6796	4.5859		2.3758	3.1200	3.8716	2.4823	4.7328	3.7564	5.5620
H8	2.0974	1.0802	3.4871	2.1750	4.5859	2.6796	2.3758		3.8716	3.1200	4.7328	2.4823	5.5620	3.7564
H9	2.2069	2.8070	1.0785	2.8424	2.1018	4.1608	3.1200	3.8716		2.2118	3.0742	4.9565	2.4425	4.6507
H10	2.8070	2.2069	2.8424	1.0785	4.1608	2.1018	3.8716	3.1200	2.2118		4.9565	3.0742	4.6507	2.4425
H11	2.7405	4.0998	2.1307	5.0902	1.0807	6.4040	2.4823	4.7328	3.0742	4.9565		6.8344	1.8404	7.1964
H12	4.0998	2.7405	5.0902	2.1307	6.4040	1.0807	4.7328	2.4823	4.9565	3.0742	6.8344		7.1964	1.8404
H13	3.4761	4.6602	2.1279	5.1645	1.0794	6.5155	3.7564	5.5620	2.4425	4.6507	1.8404	7.1964		7.0819
H14	4.6602	3.4761	5.1645	2.1279	6.5155	1.0794	5.5620	3.7564	4.6507	2.4425	7.1964	1.8404	7.0819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.610	C1	C2	H8	118.035
C1	C3	C5	122.651	C1	C3	H9	118.286
C2	C1	C3	126.610	C2	C1	H7	118.035
C2	C4	C6	122.651	C2	C4	H10	118.286
C3	C1	H7	115.356	C3	C5	H11	121.654
C3	C5	H13	121.491	C4	C2	H8	115.356
C4	C6	H12	121.654	C4	C6	H14	121.491
C5	C3	H9	119.062	C6	C4	H10	119.062
H11	C5	H13	116.856	H12	C6	H14	116.856

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

using model chemistry: HF/CEP-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	C	-0.348
2	C	-0.348
3	C	0.138
4	C	0.138
5	C	-0.625
6	C	-0.625
7	H	0.245
8	H	0.245
9	H	0.242
10	H	0.242
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174

<r²>	188.567
(<r²>)^1/2	13.732

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

using model chemistry: HF/CEP-31G

States and conformations

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