CCCBDB calculation results Page

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

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-235.083162
Energy at 298.15K
HF Energy	-234.174442
Nuclear repulsion energy	230.105901

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)=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/6-31G*

A	B	C
0.28707	0.05010	0.04779

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

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.673	0.851
C2	-0.006	-0.673	0.851
C3	-0.006	1.599	-0.338
C4	0.006	-1.599	-0.338
C5	-1.270	2.470	-0.368
C6	1.270	-2.470	-0.368
H7	0.002	1.179	1.822
H8	-0.002	-1.179	1.822
H9	0.076	1.035	-1.276
H10	-0.076	-1.035	-1.276
H11	0.881	2.253	-0.291
H12	-0.881	-2.253	-0.291
H13	-1.250	3.170	-1.215
H14	-2.167	1.845	-0.459
H15	-1.363	3.058	0.555
H16	1.250	-3.170	-1.215
H17	2.167	-1.845	-0.459
H18	1.363	-3.058	0.555

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3465	1.5070	2.5648	2.5182	3.6007	1.0952	2.0915	2.1583	2.7289	2.1361	3.2634	3.4749	2.7946	2.7654	4.5368	3.5676	3.9814
C2	1.3465		2.5648	1.5070	3.6007	2.5182	2.0915	1.0952	2.7289	2.1583	3.2634	2.1361	4.5368	3.5676	3.9814	3.4749	2.7946	2.7654
C3	1.5070	2.5648		3.1989	1.5352	4.2649	2.2007	3.5194	1.0977	2.7972	1.1021	3.9507	2.1869	2.1787	2.1834	5.0092	4.0741	4.9359
C4	2.5648	1.5070	3.1989		4.2649	1.5352	3.5194	2.2007	2.7972	1.0977	3.9507	1.1021	5.0092	4.0741	4.9359	2.1869	2.1787	2.1834
C5	2.5182	3.6007	1.5352	4.2649		5.5548	2.8429	4.4408	2.1669	3.8124	2.1626	4.7397	1.0982	1.0978	1.0987	6.2350	5.5171	6.1923
C6	3.6007	2.5182	4.2649	1.5352	5.5548		4.4408	2.8429	3.8124	2.1669	4.7397	2.1626	6.2350	5.5171	6.1923	1.0982	1.0978	1.0987
H7	1.0952	2.0915	2.2007	3.5194	2.8429	4.4408		2.3580	3.1022	3.8086	2.5273	4.1255	3.8408	3.2177	2.6455	5.4489	4.3628	4.6270
H8	2.0915	1.0952	3.5194	2.2007	4.4408	2.8429	2.3580		3.8086	3.1022	4.1255	2.5273	5.4489	4.3628	4.6270	3.8408	3.2177	2.6455
H9	2.1583	2.7289	1.0977	2.7972	2.1669	3.8124	3.1022	3.8086		2.0754	1.7611	3.5631	2.5141	2.5210	3.0849	4.3660	3.6512	4.6649
H10	2.7289	2.1583	2.7972	1.0977	3.8124	2.1669	3.8086	3.1022	2.0754		3.5631	1.7611	4.3660	3.6512	4.6649	2.5141	2.5210	3.0849
H11	2.1361	3.2634	1.1021	3.9507	2.1626	4.7397	2.5273	4.1255	1.7611	3.5631		4.8376	2.4966	3.0796	2.5290	5.5134	4.2981	5.3994
H12	3.2634	2.1361	3.9507	1.1021	4.7397	2.1626	4.1255	2.5273	3.5631	1.7611	4.8376		5.5134	4.2981	5.3994	2.4966	3.0796	2.5290
H13	3.4749	4.5368	2.1869	5.0092	1.0982	6.2350	3.8408	5.4489	2.5141	4.3660	2.4966	5.5134		1.7800	1.7768	6.8149	6.1149	6.9818
H14	2.7946	3.5676	2.1787	4.0741	1.0978	5.5171	3.2177	4.3628	2.5210	3.6512	3.0796	4.2981	1.7800		1.7745	6.1149	5.6919	6.1259
H15	2.7654	3.9814	2.1834	4.9359	1.0987	6.1923	2.6455	4.6270	3.0849	4.6649	2.5290	5.3994	1.7768	1.7745		6.9818	6.1259	6.6959
H16	4.5368	3.4749	5.0092	2.1869	6.2350	1.0982	5.4489	3.8408	4.3660	2.5141	5.5134	2.4966	6.8149	6.1149	6.9818		1.7800	1.7768
H17	3.5676	2.7946	4.0741	2.1787	5.5171	1.0978	4.3628	3.2177	3.6512	2.5210	4.2981	3.0796	6.1149	5.6919	6.1259	1.7800		1.7745
H18	3.9814	2.7654	4.9359	2.1834	6.1923	1.0987	4.6270	2.6455	4.6649	3.0849	5.3994	2.5290	6.9818	6.1259	6.6959	1.7768	1.7745

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	127.917	C1	C2	H8	117.503
C1	C3	C5	111.737	C1	C3	H9	110.934
C1	C3	H11	108.918	C2	C1	C3	127.917
C2	C1	H7	117.503	C2	C4	C6	111.737
C2	C4	H10	110.934	C2	C4	H12	108.918
C3	C1	H7	114.568	C3	C5	H13	111.201
C3	C5	H14	110.582	C3	C5	H15	110.897
C4	C2	H8	114.568	C4	C6	H16	111.201
C4	C6	H17	110.582	C4	C6	H18	110.897
C5	C3	H9	109.653	C5	C3	H11	109.066
C6	C4	H10	109.653	C6	C4	H12	109.066
H9	C3	H11	106.368	H10	C4	H12	106.368
H13	C5	H14	108.301	H13	C5	H15	107.954
H14	C5	H15	107.782	H16	C6	H17	108.301
H16	C6	H18	107.954	H17	C6	H18	107.782

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

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

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