CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCSD=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.455348
Energy at 298.15K
HF Energy	-234.260276
Nuclear repulsion energy	232.616679

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/cc-pVTZ

A	B	C
0.27905	0.05208	0.04958

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.665	0.868
C2	-0.005	-0.665	0.868
C3	-0.005	1.578	-0.317
C4	0.005	-1.578	-0.317
C5	-1.296	2.386	-0.401
C6	1.296	-2.386	-0.401
H7	-0.000	1.163	1.827
H8	0.000	-1.163	1.827
H9	0.138	1.020	-1.237
H10	-0.138	-1.020	-1.237
H11	0.837	2.265	-0.237
H12	-0.837	-2.265	-0.237
H13	-1.271	3.081	-1.236
H14	-2.152	1.728	-0.528
H15	-1.453	2.960	0.510
H16	1.271	-3.081	-1.236
H17	2.152	-1.728	-0.528
H18	1.453	-2.960	0.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3303	1.4957	2.5369	2.5031	3.5479	1.0806	2.0644	2.1383	2.6999	2.1149	3.2429	3.4487	2.7802	2.7424	4.4794	3.5046	3.9200
C2	1.3303		2.5369	1.4957	3.5479	2.5031	2.0644	1.0806	2.6999	2.1383	3.2429	2.1149	4.4794	3.5046	3.9200	3.4487	2.7802	2.7424
C3	1.4957	2.5369		3.1567	1.5253	4.1736	2.1834	3.4799	1.0855	2.7598	1.0897	3.9333	2.1697	2.1620	2.1651	4.9180	3.9533	4.8380
C4	2.5369	1.4957	3.1567		4.1736	1.5253	3.4799	2.1834	2.7598	1.0855	3.9333	1.0897	4.9180	3.9533	4.8380	2.1697	2.1620	2.1651
C5	2.5031	3.5479	1.5253	4.1736		5.4312	2.8528	4.3865	2.1498	3.6938	2.1429	4.6770	1.0868	1.0869	1.0876	6.0979	5.3694	6.0803
C6	3.5479	2.5031	4.1736	1.5253	5.4312		4.3865	2.8528	3.6938	2.1498	4.6770	2.1429	6.0979	5.3694	6.0803	1.0868	1.0869	1.0876
H7	1.0806	2.0644	2.1834	3.4799	2.8528	4.3865		2.3260	3.0699	3.7643	2.4851	4.0880	3.8311	3.2391	2.6597	5.3863	4.3050	4.5658
H8	2.0644	1.0806	3.4799	2.1834	4.3865	2.8528	2.3260		3.7643	3.0699	4.0880	2.4851	5.3863	4.3050	4.5658	3.8311	3.2391	2.6597
H9	2.1383	2.6999	1.0855	2.7598	2.1498	3.6938	3.0699	3.7643		2.0590	1.7429	3.5698	2.4970	2.4992	3.0568	4.2551	3.4798	4.5410
H10	2.6999	2.1383	2.7598	1.0855	3.6938	2.1498	3.7643	3.0699	2.0590		3.5698	1.7429	4.2551	3.4798	4.5410	2.4970	2.4992	3.0568
H11	2.1149	3.2429	1.0897	3.9333	2.1429	4.6770	2.4851	4.0880	1.7429	3.5698		4.8297	2.4718	3.0504	2.5067	5.4563	4.2140	5.3142
H12	3.2429	2.1149	3.9333	1.0897	4.6770	2.1429	4.0880	2.4851	3.5698	1.7429	4.8297		5.4563	4.2140	5.3142	2.4718	3.0504	2.5067
H13	3.4487	4.4794	2.1697	4.9180	1.0868	6.0979	3.8311	5.3863	2.4970	4.2551	2.4718	5.4563		1.7628	1.7594	6.6665	5.9454	6.8533
H14	2.7802	3.5046	2.1620	3.9533	1.0869	5.3694	3.2391	4.3050	2.4992	3.4798	3.0504	4.2140	1.7628		1.7560	5.9454	5.5192	6.0039
H15	2.7424	3.9200	2.1651	4.8380	1.0876	6.0803	2.6597	4.5658	3.0568	4.5410	2.5067	5.3142	1.7594	1.7560		6.8533	6.0039	6.5948
H16	4.4794	3.4487	4.9180	2.1697	6.0979	1.0868	5.3863	3.8311	4.2551	2.4970	5.4563	2.4718	6.6665	5.9454	6.8533		1.7628	1.7594
H17	3.5046	2.7802	3.9533	2.1620	5.3694	1.0869	4.3050	3.2391	3.4798	2.4992	4.2140	3.0504	5.9454	5.5192	6.0039	1.7628		1.7560
H18	3.9200	2.7424	4.8380	2.1651	6.0803	1.0876	4.5658	2.6597	4.5410	3.0568	5.3142	2.5067	6.8533	6.0039	6.5948	1.7594	1.7560

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.627	C1	C2	H8	117.432
C1	C3	C5	111.902	C1	C3	H9	110.871
C1	C3	H11	108.763	C2	C1	C3	127.627
C2	C1	H7	117.432	C2	C4	C6	111.902
C2	C4	H10	110.871	C2	C4	H12	108.763
C3	C1	H7	114.928	C3	C5	H13	111.219
C3	C5	H14	110.595	C3	C5	H15	110.798
C4	C2	H8	114.928	C4	C6	H16	111.219
C4	C6	H17	110.595	C4	C6	H18	110.798
C5	C3	H9	109.714	C5	C3	H11	108.924
C6	C4	H10	109.714	C6	C4	H12	108.924
H9	C3	H11	106.497	H10	C4	H12	106.497
H13	C5	H14	108.382	H13	C5	H15	108.019
H14	C5	H15	107.704	H16	C6	H17	108.382
H16	C6	H18	108.019	H17	C6	H18	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: CCSD=FULL/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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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)