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	hartrees
Energy at 0K	-38.587463
Energy at 298.15K	-38.594708
Nuclear repulsion energy	102.405992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3144	85.81
2	A₁	3182	3082	35.62
3	A₁	3170	3070	21.27
4	A₁	3145	3046	3.67
5	A₁	1686	1633	0.00
6	A₁	1611	1560	0.10
7	A₁	1440	1394	0.49
8	A₁	1351	1308	3.26
9	A₁	1298	1257	0.61
10	A₁	1102	1067	3.06
11	A₁	893	865	0.09
12	A₁	389	377	0.01
13	A₁	163	158	0.04
14	A₂	1066	1032	0.00
15	A₂	1034	1001	0.00
16	A₂	959	928	0.00
17	A₂	744	720	0.00
18	A₂	345	334	0.00
19	A₂	171	165	0.00
20	B₁	1057	1023	57.30
21	B₁	968	938	225.63
22	B₁	887	859	4.13
23	B₁	627	607	45.10
24	B₁	114	111	0.36
25	B₂	3245	3142	1.41
26	B₂	3167	3067	5.04
27	B₂	3144	3044	21.42
28	B₂	3134	3035	0.12
29	B₂	1669	1616	23.15
30	B₂	1491	1444	10.62
31	B₂	1390	1346	0.01
32	B₂	1312	1270	0.35
33	B₂	1225	1186	3.36
34	B₂	964	933	6.66
35	B₂	680	659	0.33
36	B₂	349	338	12.48

Atom	y (Å)	z (Å)
C1	0.692	0.784
C2	-0.692	0.784
C3	1.566	-0.406
C4	-1.566	-0.406
C5	2.938	-0.323
C6	-2.938	-0.323
H7	1.209	1.750
H8	-1.209	1.750
H9	1.095	-1.394
H10	-1.095	-1.394
H11	3.452	0.644
H12	-3.452	0.644
H13	3.568	-1.218
H14	-3.568	-1.218

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3844	1.4763	2.5527	2.5042	3.7957	1.0962	2.1332	2.2152	2.8178	2.7634	4.1466	3.5042	4.7074
C2	1.3844		2.5527	1.4763	3.7957	2.5042	2.1332	1.0962	2.8178	2.2152	4.1466	2.7634	4.7074	3.5042
C3	1.4763	2.5527		3.1326	1.3746	4.5055	2.1856	3.5149	1.0949	2.8393	2.1586	5.1271	2.1604	5.1984
C4	2.5527	1.4763	3.1326		4.5055	1.3746	3.5149	2.1856	2.8393	1.0949	5.1271	2.1586	5.1984	2.1604
C5	2.5042	3.7957	1.3746	4.5055		5.8769	2.6998	4.6373	2.1317	4.1736	1.0955	6.4633	1.0943	6.5679
C6	3.7957	2.5042	4.5055	1.3746	5.8769		4.6373	2.6998	4.1736	2.1317	6.4633	1.0955	6.5679	1.0943
H7	1.0962	2.1332	2.1856	3.5149	2.6998	4.6373		2.4189	3.1468	3.8989	2.5005	4.7909	3.7915	5.6248
H8	2.1332	1.0962	3.5149	2.1856	4.6373	2.6998	2.4189		3.8989	3.1468	4.7909	2.5005	5.6248	3.7915
H9	2.2152	2.8178	1.0949	2.8393	2.1317	4.1736	3.1468	3.8989		2.1908	3.1162	4.9836	2.4792	4.6670
H10	2.8178	2.2152	2.8393	1.0949	4.1736	2.1317	3.8989	3.1468	2.1908		4.9836	3.1162	4.6670	2.4792
H11	2.7634	4.1466	2.1586	5.1271	1.0955	6.4633	2.5005	4.7909	3.1162	4.9836		6.9041	1.8662	7.2632
H12	4.1466	2.7634	5.1271	2.1586	6.4633	1.0955	4.7909	2.5005	4.9836	3.1162	6.9041		7.2632	1.8662
H13	3.5042	4.7074	2.1604	5.1984	1.0943	6.5679	3.7915	5.6248	2.4792	4.6670	1.8662	7.2632		7.1365
H14	4.7074	3.5042	5.1984	2.1604	6.5679	1.0943	5.6248	3.7915	4.6670	2.4792	7.2632	1.8662	7.1365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.303	C1	C2	H8	118.153
C1	C3	C5	122.852	C1	C3	H9	118.223
C2	C1	C3	126.303	C2	C1	H7	118.153
C2	C4	C6	122.852	C2	C4	H10	118.223
C3	C1	H7	115.544	C3	C5	H11	121.411
C3	C5	H13	121.687	C4	C2	H8	115.544
C4	C6	H12	121.411	C4	C6	H14	121.687
C5	C3	H9	118.926	C6	C4	H10	118.926
H11	C5	H13	116.901	H12	C6	H14	116.901

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

using model chemistry: B3LYP/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	-0.395
2	C	-0.395
3	C	0.129
4	C	0.129
5	C	-0.683
6	C	-0.683
7	H	0.277
8	H	0.277
9	H	0.271
10	H	0.271
11	H	0.206
12	H	0.206
13	H	0.195
14	H	0.195

<r²>	190.615
(<r²>)^1/2	13.806

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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