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	hartrees
Energy at 0K	-38.605479
Energy at 298.15K	-38.612717
Nuclear repulsion energy	102.931795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3128	64.41
2	A₁	3141	3061	47.76
3	A₁	3131	3051	10.41
4	A₁	3103	3024	3.99
5	A₁	1666	1624	0.00
6	A₁	1594	1554	0.17
7	A₁	1438	1402	0.45
8	A₁	1345	1311	4.25
9	A₁	1294	1261	0.62
10	A₁	1103	1075	1.63
11	A₁	887	865	0.01
12	A₁	391	381	0.00
13	A₁	160	156	0.06
14	A₂	1044	1017	0.00
15	A₂	1000	975	0.00
16	A₂	948	924	0.00
17	A₂	736	718	0.00
18	A₂	341	332	0.00
19	A₂	162	158	0.00
20	B₁	1032	1006	33.82
21	B₁	955	931	142.17
22	B₁	858	836	3.05
23	B₁	609	594	32.67
24	B₁	110	107	0.27
25	B₂	3210	3128	0.82
26	B₂	3124	3044	1.30
27	B₂	3107	3028	10.63
28	B₂	3100	3021	10.77
29	B₂	1650	1608	22.27
30	B₂	1492	1454	9.18
31	B₂	1391	1356	0.12
32	B₂	1309	1276	0.17
33	B₂	1214	1183	3.95
34	B₂	966	942	5.44
35	B₂	684	667	0.16
36	B₂	349	340	11.40

Atom	y (Å)	z (Å)
C1	0.687	0.780
C2	-0.687	0.780
C3	1.564	-0.400
C4	-1.564	-0.400
C5	2.925	-0.324
C6	-2.925	-0.324
H7	1.196	1.746
H8	-1.196	1.746
H9	1.097	-1.386
H10	-1.097	-1.386
H11	3.442	0.636
H12	-3.442	0.636
H13	3.546	-1.217
H14	-3.546	-1.217

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3735	1.4707	2.5417	2.4953	3.7763	1.0919	2.1159	2.2039	2.8053	2.7586	4.1309	3.4874	4.6802
C2	1.3735		2.5417	1.4707	3.7763	2.4953	2.1159	1.0919	2.8053	2.2039	4.1309	2.7586	4.6802	3.4874
C3	1.4707	2.5417		3.1288	1.3624	4.4897	2.1776	3.4963	1.0907	2.8376	2.1443	5.1122	2.1434	5.1755
C4	2.5417	1.4707	3.1288		4.4897	1.3624	3.4963	2.1776	2.8376	1.0907	5.1122	2.1443	5.1755	2.1434
C5	2.4953	3.7763	1.3624	4.4897		5.8494	2.6968	4.6110	2.1140	4.1592	1.0903	6.4383	1.0878	6.5323
C6	3.7763	2.4953	4.4897	1.3624	5.8494		4.6110	2.6968	4.1592	2.1140	6.4383	1.0903	6.5323	1.0878
H7	1.0919	2.1159	2.1776	3.4963	2.6968	4.6110		2.3915	3.1330	3.8808	2.5051	4.7683	3.7816	5.5913
H8	2.1159	1.0919	3.4963	2.1776	4.6110	2.6968	2.3915		3.8808	3.1330	4.7683	2.5051	5.5913	3.7816
H9	2.2039	2.8053	1.0907	2.8376	2.1140	4.1592	3.1330	3.8808		2.1933	3.0962	4.9682	2.4555	4.6460
H10	2.8053	2.2039	2.8376	1.0907	4.1592	2.1140	3.8808	3.1330	2.1933		4.9682	3.0962	4.6460	2.4555
H11	2.7586	4.1309	2.1443	5.1122	1.0903	6.4383	2.5051	4.7683	3.0962	4.9682		6.8832	1.8556	7.2293
H12	4.1309	2.7586	5.1122	2.1443	6.4383	1.0903	4.7683	2.5051	4.9682	3.0962	6.8832		7.2293	1.8556
H13	3.4874	4.6802	2.1434	5.1755	1.0878	6.5323	3.7816	5.5913	2.4555	4.6460	1.8556	7.2293		7.0926
H14	4.6802	3.4874	5.1755	2.1434	6.5323	1.0878	5.5913	3.7816	4.6460	2.4555	7.2293	1.8556	7.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.637	C1	C2	H8	117.784
C1	C3	C5	123.420	C1	C3	H9	117.967
C2	C1	C3	126.637	C2	C1	H7	117.784
C2	C4	C6	123.420	C2	C4	H10	117.967
C3	C1	H7	115.579	C3	C5	H11	121.517
C3	C5	H13	121.635	C4	C2	H8	115.579
C4	C6	H12	121.517	C4	C6	H14	121.635
C5	C3	H9	118.612	C6	C4	H10	118.612
H11	C5	H13	116.848	H12	C6	H14	116.848

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

using model chemistry: B3LYP/CEP-121G

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	-0.196
2	C	-0.196
3	C	0.156
4	C	0.156
5	C	-0.472
6	C	-0.472
7	H	0.128
8	H	0.128
9	H	0.124
10	H	0.124
11	H	0.136
12	H	0.136
13	H	0.122
14	H	0.122

<r²>	189.589
(<r²>)^1/2	13.769

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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