CCCBDB calculation results Page

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

Energy calculated at CCSD(T)/cc-pVDZ

	hartrees
Energy at 0K	-235.154673
Energy at 298.15K
HF Energy	-234.191896
Nuclear repulsion energy	228.819807

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(T)/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)/cc-pVDZ

A	B	C
0.28219	0.04971	0.04734

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

Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.679	0.862
C2	-0.004	-0.679	0.862
C3	-0.004	1.604	-0.338
C4	0.004	-1.604	-0.338
C5	-1.270	2.482	-0.378
C6	1.270	-2.482	-0.378
H7	0.001	1.186	1.841
H8	-0.001	-1.186	1.841
H9	0.082	1.030	-1.279
H10	-0.082	-1.030	-1.279
H11	0.890	2.261	-0.287
H12	-0.890	-2.261	-0.287
H13	-1.245	3.183	-1.233
H14	-2.177	1.854	-0.470
H15	-1.365	3.078	0.551
H16	1.245	-3.183	-1.233
H17	2.177	-1.854	-0.470
H18	1.365	-3.078	0.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3571	1.5150	2.5784	2.5317	3.6230	1.1032	2.1059	2.1711	2.7406	2.1467	3.2799	3.4957	2.8126	2.7801	4.5653	3.5932	4.0079
C2	1.3571		2.5784	1.5150	3.6230	2.5317	2.1059	1.1032	2.7406	2.1711	3.2799	2.1467	4.5653	3.5932	4.0079	3.4957	2.8126	2.7801
C3	1.5150	2.5784		3.2079	1.5416	4.2797	2.2190	3.5398	1.1058	2.7985	1.1101	3.9656	2.1993	2.1921	2.1949	5.0278	4.0904	4.9584
C4	2.5784	1.5150	3.2079		4.2797	1.5416	3.5398	2.2190	2.7985	1.1058	3.9656	1.1101	5.0278	4.0904	4.9584	2.1993	2.1921	2.1949
C5	2.5317	3.6230	1.5416	4.2797		5.5757	2.8668	4.4703	2.1790	3.8157	2.1732	4.7587	1.1067	1.1068	1.1076	6.2571	5.5401	6.2225
C6	3.6230	2.5317	4.2797	1.5416	5.5757		4.4703	2.8668	3.8157	2.1790	4.7587	2.1732	6.2571	5.5401	6.2225	1.1067	1.1068	1.1076
H7	1.1032	2.1059	2.2190	3.5398	2.8668	4.4703		2.3712	3.1256	3.8283	2.5447	4.1475	3.8721	3.2452	2.6671	5.4851	4.3951	4.6590
H8	2.1059	1.1032	3.5398	2.2190	4.4703	2.8668	2.3712		3.8283	3.1256	4.1475	2.5447	5.4851	4.3951	4.6590	3.8721	3.2452	2.6671
H9	2.1711	2.7406	1.1058	2.7985	2.1790	3.8157	3.1256	3.8283		2.0669	1.7757	3.5723	2.5295	2.5373	3.1045	4.3716	3.6561	4.6772
H10	2.7406	2.1711	2.7985	1.1058	3.8157	2.1790	3.8283	3.1256	2.0669		3.5723	1.7757	4.3716	3.6561	4.6772	2.5295	2.5373	3.1045
H11	2.1467	3.2799	1.1101	3.9656	2.1732	4.7587	2.5447	4.1475	1.7757	3.5723		4.8595	2.5105	3.0994	2.5406	5.5374	4.3157	5.4254
H12	3.2799	2.1467	3.9656	1.1101	4.7587	2.1732	4.1475	2.5447	3.5723	1.7757	4.8595		5.5374	4.3157	5.4254	2.5105	3.0994	2.5406
H13	3.4957	4.5653	2.1993	5.0278	1.1067	6.2571	3.8721	5.4851	2.5295	4.3716	2.5105	5.5374		1.7942	1.7908	6.8365	6.1377	7.0145
H14	2.8126	3.5932	2.1921	4.0904	1.1068	5.5401	3.2452	4.3951	2.5373	3.6561	3.0994	4.3157	1.7942		1.7887	6.1377	5.7196	6.1578
H15	2.7801	4.0079	2.1949	4.9584	1.1076	6.2225	2.6671	4.6590	3.1045	4.6772	2.5406	5.4254	1.7908	1.7887		7.0145	6.1578	6.7347
H16	4.5653	3.4957	5.0278	2.1993	6.2571	1.1067	5.4851	3.8721	4.3716	2.5295	5.5374	2.5105	6.8365	6.1377	7.0145		1.7942	1.7908
H17	3.5932	2.8126	4.0904	2.1921	5.5401	1.1068	4.3951	3.2452	3.6561	2.5373	4.3157	3.0994	6.1377	5.7196	6.1578	1.7942		1.7887
H18	4.0079	2.7801	4.9584	2.1949	6.2225	1.1076	4.6590	2.6671	4.6772	3.1045	5.4254	2.5406	7.0145	6.1578	6.7347	1.7908	1.7887

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	127.648	C1	C2	H8	117.364
C1	C3	C5	111.842	C1	C3	H9	110.906
C1	C3	H11	108.740	C2	C1	C3	127.648
C2	C1	H7	117.364	C2	C4	C6	111.842
C2	C4	H10	110.906	C2	C4	H12	108.740
C3	C1	H7	114.983	C3	C5	H13	111.230
C3	C5	H14	110.656	C3	C5	H15	110.825
C4	C2	H8	114.983	C4	C6	H16	111.230
C4	C6	H17	110.656	C4	C6	H18	110.825
C5	C3	H9	109.684	C5	C3	H11	108.992
C6	C4	H10	109.684	C6	C4	H12	108.992
H9	C3	H11	106.511	H10	C4	H12	106.511
H13	C5	H14	108.304	H13	C5	H15	107.949
H14	C5	H15	107.749	H16	C6	H17	108.304
H16	C6	H18	107.949	H17	C6	H18	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD(T)/cc-pVDZ

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

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

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