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	hartrees
Energy at 0K	-233.328053
Energy at 298.15K	-233.335108
HF Energy	-233.328053
Nuclear repulsion energy	196.488884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3132	33.31
2	A₁	3109	3065	30.27
3	A₁	3096	3053	11.17
4	A₁	3085	3041	1.96
5	A₁	1635	1612	0.00
6	A₁	1580	1557	0.21
7	A₁	1409	1390	0.42
8	A₁	1325	1306	4.78
9	A₁	1263	1246	0.46
10	A₁	1086	1070	0.28
11	A₁	883	871	0.13
12	A₁	391	386	0.03
13	A₁	164	162	0.12
14	A₂	1009	995	0.00
15	A₂	948	935	0.00
16	A₂	893	880	0.00
17	A₂	713	703	0.00
18	A₂	318	313	0.00
19	A₂	147	145	0.00
20	B₁	1000	986	34.16
21	B₁	896	883	82.14
22	B₁	825	813	1.17
23	B₁	588	580	23.84
24	B₁	96	95	0.34
25	B₂	3176	3131	0.10
26	B₂	3095	3051	0.14
27	B₂	3085	3042	18.49
28	B₂	3075	3032	0.06
29	B₂	1634	1611	16.99
30	B₂	1465	1444	6.07
31	B₂	1364	1345	0.00
32	B₂	1286	1268	0.26
33	B₂	1196	1180	3.68
34	B₂	952	939	4.08
35	B₂	680	671	0.00
36	B₂	346	341	10.92

Atom	y (Å)	z (Å)
C1	0.679	0.758
C2	-0.679	0.758
C3	1.547	-0.397
C4	-1.547	-0.397
C5	2.890	-0.322
C6	-2.890	-0.322
H7	1.183	1.724
H8	-1.183	1.724
H9	1.083	-1.381
H10	-1.083	-1.381
H11	3.402	0.638
H12	-3.402	0.638
H13	3.511	-1.213
H14	-3.511	-1.213

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3586	1.4448	2.5082	2.4606	3.7293	1.0897	2.0982	2.1771	2.7715	2.7257	4.0834	3.4495	4.6301
C2	1.3586		2.5082	1.4448	3.7293	2.4606	2.0982	1.0897	2.7715	2.1771	4.0834	2.7257	4.6301	3.4495
C3	1.4448	2.5082		3.0943	1.3451	4.4379	2.1522	3.4575	1.0884	2.8080	2.1242	5.0565	2.1261	5.1231
C4	2.5082	1.4448	3.0943		4.4379	1.3451	3.4575	2.1522	2.8080	1.0884	5.0565	2.1242	5.1231	2.1261
C5	2.4606	3.7293	1.3451	4.4379		5.7803	2.6647	4.5584	2.0951	4.1116	1.0878	6.3652	1.0853	6.4624
C6	3.7293	2.4606	4.4379	1.3451	5.7803		4.5584	2.6647	4.1116	2.0951	6.3652	1.0878	6.4624	1.0853
H7	1.0897	2.0982	2.1522	3.4575	2.6647	4.5584		2.3664	3.1072	3.8443	2.4708	4.7125	3.7471	5.5368
H8	2.0982	1.0897	3.4575	2.1522	4.5584	2.6647	2.3664		3.8443	3.1072	4.7125	2.4708	5.5368	3.7471
H9	2.1771	2.7715	1.0884	2.8080	2.0951	4.1116	3.1072	3.8443		2.1653	3.0753	4.9185	2.4338	4.5964
H10	2.7715	2.1771	2.8080	1.0884	4.1116	2.0951	3.8443	3.1072	2.1653		4.9185	3.0753	4.5964	2.4338
H11	2.7257	4.0834	2.1242	5.0565	1.0878	6.3652	2.4708	4.7125	3.0753	4.9185		6.8046	1.8533	7.1562
H12	4.0834	2.7257	5.0565	2.1242	6.3652	1.0878	4.7125	2.4708	4.9185	3.0753	6.8046		7.1562	1.8533
H13	3.4495	4.6301	2.1261	5.1231	1.0853	6.4624	3.7471	5.5368	2.4338	4.5964	1.8533	7.1562		7.0213
H14	4.6301	3.4495	5.1231	2.1261	6.4624	1.0853	5.5368	3.7471	4.5964	2.4338	7.1562	1.8533	7.0213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.971	C1	C2	H8	118.096
C1	C3	C5	123.508	C1	C3	H9	117.484
C2	C1	C3	126.971	C2	C1	H7	118.096
C2	C4	C6	123.508	C2	C4	H10	117.484
C3	C1	H7	114.933	C3	C5	H11	121.584
C3	C5	H13	121.755	C4	C2	H8	114.933
C4	C6	H12	121.584	C4	C6	H14	121.755
C5	C3	H9	119.008	C6	C4	H10	119.008
H11	C5	H13	116.661	H12	C6	H14	116.661

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

using model chemistry: B97D3/cc-pVTZ

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	-0.085
2	C	-0.085
3	C	-0.047
4	C	-0.047
5	C	-0.255
6	C	-0.255
7	H	0.090
8	H	0.090
9	H	0.098
10	H	0.098
11	H	0.095
12	H	0.095
13	H	0.103
14	H	0.103

<r²>	233.831
(<r²>)^1/2	15.292

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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