CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-311G**

	hartrees
Energy at 0K	-235.357509
Energy at 298.15K
HF Energy	-234.233637
Nuclear repulsion energy	231.078521

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 MP4=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-311G**

A	B	C
0.26096	0.05257	0.04994

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

Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.674	0.899
C2	-0.008	-0.674	0.899
C3	-0.008	1.585	-0.304
C4	0.008	-1.585	-0.304
C5	-1.349	2.327	-0.437
C6	1.349	-2.327	-0.437
H7	0.000	1.182	1.867
H8	-0.000	-1.182	1.867
H9	0.195	1.021	-1.222
H10	-0.195	-1.021	-1.222
H11	0.803	2.322	-0.199
H12	-0.803	-2.322	-0.199
H13	-1.337	3.021	-1.286
H14	-2.167	1.612	-0.585
H15	-1.566	2.902	0.473
H16	1.337	-3.021	-1.286
H17	2.167	-1.612	-0.585
H18	1.566	-2.902	0.473

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3490	1.5085	2.5598	2.5213	3.5484	1.0934	2.0939	2.1567	2.7227	2.1331	3.2923	3.4771	2.7950	2.7607	4.4942	3.4770	3.9242
C2	1.3490		2.5598	1.5085	3.5484	2.5213	2.0939	1.0934	2.7227	2.1567	3.2923	2.1331	4.4942	3.4770	3.9242	3.4771	2.7950	2.7607
C3	1.5085	2.5598		3.1709	1.5383	4.1435	2.2077	3.5172	1.0966	2.7701	1.1000	3.9884	2.1892	2.1776	2.1823	4.8987	3.8774	4.8186
C4	2.5598	1.5085	3.1709		4.1435	1.5383	3.5172	2.2077	2.7701	1.0966	3.9884	1.1000	4.8987	3.8774	4.8186	2.1892	2.1776	2.1823
C5	2.5213	3.5484	1.5383	4.1435		5.3799	2.9049	4.4093	2.1694	3.6278	2.1648	4.6868	1.0972	1.0968	1.0975	6.0451	5.2824	6.0555
C6	3.5484	2.5213	4.1435	1.5383	5.3799		4.4093	2.9049	3.6278	2.1694	4.6868	2.1648	6.0451	5.2824	6.0555	1.0972	1.0968	1.0975
H7	1.0934	2.0939	2.2077	3.5172	2.9049	4.4093		2.3643	3.0990	3.7991	2.4924	4.1461	3.8874	3.3005	2.7118	5.4221	4.3028	4.5910
H8	2.0939	1.0934	3.5172	2.2077	4.4093	2.9049	2.3643		3.7991	3.0990	4.1461	2.4924	5.4221	4.3028	4.5910	3.8874	3.3005	2.7118
H9	2.1567	2.7227	1.0966	2.7701	2.1694	3.6278	3.0990	3.7991		2.0796	1.7621	3.6354	2.5201	2.5170	3.0836	4.2014	3.3510	4.4882
H10	2.7227	2.1567	2.7701	1.0966	3.6278	2.1694	3.7991	3.0990	2.0796		3.6354	1.7621	4.2014	3.3510	4.4882	2.5201	2.5170	3.0836
H11	2.1331	3.2923	1.1000	3.9884	2.1648	4.6868	2.4924	4.1461	1.7621	3.6354		4.9129	2.4994	3.0778	2.5292	5.4786	4.1813	5.3219
H12	3.2923	2.1331	3.9884	1.1000	4.6868	2.1648	4.1461	2.4924	3.6354	1.7621	4.9129		5.4786	4.1813	5.3219	2.4994	3.0778	2.5292
H13	3.4771	4.4942	2.1892	4.8987	1.0972	6.0451	3.8874	5.4221	2.5201	4.2014	2.4994	5.4786		1.7802	1.7777	6.6079	5.8513	6.8269
H14	2.7950	3.4770	2.1776	3.8774	1.0968	5.2824	3.3005	4.3028	2.5170	3.3510	3.0778	4.1813	1.7802		1.7736	5.8513	5.4020	5.9523
H15	2.7607	3.9242	2.1823	4.8186	1.0975	6.0555	2.7118	4.5910	3.0836	4.4882	2.5292	5.3219	1.7777	1.7736		6.8269	5.9523	6.5952
H16	4.4942	3.4771	4.8987	2.1892	6.0451	1.0972	5.4221	3.8874	4.2014	2.5201	5.4786	2.4994	6.6079	5.8513	6.8269		1.7802	1.7777
H17	3.4770	2.7950	3.8774	2.1776	5.2824	1.0968	4.3028	3.3005	3.3510	2.5170	4.1813	3.0778	5.8513	5.4020	5.9523	1.7802		1.7736
H18	3.9242	2.7607	4.8186	2.1823	6.0555	1.0975	4.5910	2.7118	4.4882	3.0836	5.3219	2.5292	6.8269	5.9523	6.5952	1.7777	1.7736

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	127.138	C1	C2	H8	117.661
C1	C3	C5	111.687	C1	C3	H9	110.770
C1	C3	H11	108.706	C2	C1	C3	127.138
C2	C1	H7	117.661	C2	C4	C6	111.687
C2	C4	H10	110.770	C2	C4	H12	108.706
C3	C1	H7	115.170	C3	C5	H13	111.231
C3	C5	H14	110.338	C3	C5	H15	110.662
C4	C2	H8	115.170	C4	C6	H16	111.231
C4	C6	H17	110.338	C4	C6	H18	110.662
C5	C3	H9	109.702	C5	C3	H11	109.146
C6	C4	H10	109.702	C6	C4	H12	109.146
H9	C3	H11	106.684	H10	C4	H12	106.684
H13	C5	H14	108.465	H13	C5	H15	108.188
H14	C5	H15	107.851	H16	C6	H17	108.465
H16	C6	H18	108.188	H17	C6	H18	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4=FULL/6-311G**

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: MP4=FULL/6-311G**

States and conformations

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