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	hartrees
Energy at 0K	-233.346140
Energy at 298.15K	-233.353400
Nuclear repulsion energy	195.897275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3133	43.27
2	A₁	3185	3064	38.74
3	A₁	3174	3053	10.49
4	A₁	3164	3044	1.88
5	A₁	1709	1644	0.00
6	A₁	1644	1582	0.03
7	A₁	1476	1420	0.16
8	A₁	1381	1329	3.17
9	A₁	1329	1279	0.43
10	A₁	1132	1089	1.08
11	A₁	908	874	0.02
12	A₁	402	387	0.01
13	A₁	167	160	0.06
14	A₂	1059	1018	0.00
15	A₂	1012	974	0.00
16	A₂	959	923	0.00
17	A₂	744	715	0.00
18	A₂	340	328	0.00
19	A₂	156	150	0.00
20	B₁	1046	1006	28.25
21	B₁	965	929	123.59
22	B₁	865	832	2.45
23	B₁	615	592	26.42
24	B₁	106	102	0.17
25	B₂	3257	3133	0.60
26	B₂	3171	3051	3.82
27	B₂	3163	3043	10.74
28	B₂	3149	3030	0.07
29	B₂	1699	1635	11.04
30	B₂	1527	1469	8.16
31	B₂	1432	1377	0.01
32	B₂	1345	1294	0.50
33	B₂	1245	1198	3.36
34	B₂	990	952	4.56
35	B₂	707	680	0.15
36	B₂	360	346	10.28

Atom	y (Å)	z (Å)
C1	0.680	0.761
C2	-0.680	0.761
C3	1.555	-0.400
C4	-1.555	-0.400
C5	2.900	-0.322
C6	-2.900	-0.322
H7	1.186	1.726
H8	-1.186	1.726
H9	1.090	-1.384
H10	-1.090	-1.384
H11	3.416	0.635
H12	-3.416	0.635
H13	3.526	-1.208
H14	-3.526	-1.208

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3594	1.4544	2.5185	2.4708	3.7403	1.0892	2.1002	2.1840	2.7807	2.7389	4.0974	3.4614	4.6442
C2	1.3594		2.5185	1.4544	3.7403	2.4708	2.1002	1.0892	2.7807	2.1840	4.0974	2.7389	4.6442	3.4614
C3	1.4544	2.5185		3.1100	1.3475	4.4560	2.1577	3.4687	1.0882	2.8217	2.1294	5.0774	2.1303	5.1450
C4	2.5185	1.4544	3.1100		4.4560	1.3475	3.4687	2.1577	2.8217	1.0882	5.0774	2.1294	5.1450	2.1303
C5	2.4708	3.7403	1.3475	4.4560		5.8006	2.6708	4.5706	2.0989	4.1288	1.0873	6.3882	1.0848	6.4872
C6	3.7403	2.4708	4.4560	1.3475	5.8006		4.5706	2.6708	4.1288	2.0989	6.3882	1.0873	6.4872	1.0848
H7	1.0892	2.1002	2.1577	3.4687	2.6708	4.5706		2.3718	3.1111	3.8533	2.4822	4.7291	3.7530	5.5508
H8	2.1002	1.0892	3.4687	2.1577	4.5706	2.6708	2.3718		3.8533	3.1111	4.7291	2.4822	5.5508	3.7530
H9	2.1840	2.7807	1.0882	2.8217	2.0989	4.1288	3.1111	3.8533		2.1793	3.0802	4.9372	2.4428	4.6192
H10	2.7807	2.1840	2.8217	1.0882	4.1288	2.0989	3.8533	3.1111	2.1793		4.9372	3.0802	4.6192	2.4428
H11	2.7389	4.0974	2.1294	5.0774	1.0873	6.3882	2.4822	4.7291	3.0802	4.9372		6.8315	1.8467	7.1825
H12	4.0974	2.7389	5.0774	2.1294	6.3882	1.0873	4.7291	2.4822	4.9372	3.0802	6.8315		7.1825	1.8467
H13	3.4614	4.6442	2.1303	5.1450	1.0848	6.4872	3.7530	5.5508	2.4428	4.6192	1.8467	7.1825		7.0523
H14	4.6442	3.4614	5.1450	2.1303	6.4872	1.0848	5.5508	3.7530	4.6192	2.4428	7.1825	1.8467	7.0523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.002	C1	C2	H8	117.694
C1	C3	C5	123.682	C1	C3	H9	117.681
C2	C1	C3	127.002	C2	C1	H7	117.694
C2	C4	C6	123.682	C2	C4	H10	117.681
C3	C1	H7	115.304	C3	C5	H11	121.618
C3	C5	H13	121.916	C4	C2	H8	115.304
C4	C6	H12	121.618	C4	C6	H14	121.916
C5	C3	H9	118.637	C6	C4	H10	118.637
H11	C5	H13	116.465	H12	C6	H14	116.465

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

using model chemistry: B3LYP/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	C	-0.138
2	C	-0.138
3	C	-0.048
4	C	-0.048
5	C	-0.314
6	C	-0.314
7	H	0.119
8	H	0.119
9	H	0.124
10	H	0.124
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129

<r²>	235.036
(<r²>)^1/2	15.331

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

using model chemistry: B3LYP/6-31G

States and conformations

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