CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-235.551659
Energy at 298.15K
Nuclear repulsion energy

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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
C2	0.000	0.000	0.671
C3	1.221	0.000	-1.547
C4	-1.221	0.000	1.547
C5	1.309	-1.242	-2.449
C6	-1.309	1.242	2.449
H7	-0.967	-0.020	-1.196
H8	0.967	0.020	1.196
H9	1.213	0.903	-2.187
H10	2.127	0.074	-0.921
H11	-1.213	-0.903	2.187
H12	-2.127	-0.074	0.921
H13	2.194	-1.201	-3.103
H14	1.372	-2.163	-1.847
H15	0.421	-1.330	-3.096
H16	-2.194	1.201	3.103
H17	-1.372	2.163	1.847
H18	-0.421	1.330	3.096

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3410	1.5031	2.5314	2.5333	3.6035	1.1008	2.1025	2.1414	2.1433	3.2328	2.6579	3.4890	2.8184	2.7983	4.5272	3.5914	4.0168
C2	1.3410		2.5314	1.5031	3.6035	2.5333	2.1025	1.1008	3.2328	2.6579	2.1414	2.1433	4.5272	3.5914	4.0168	3.4890	2.8184	2.7983
C3	1.5031	2.5314		3.9415	1.5376	4.8895	2.2161	2.7550	1.1068	1.1037	4.5475	4.1603	2.1935	2.1886	2.1932	5.8929	4.7875	5.1014
C4	2.5314	1.5031	3.9415		4.8895	1.5376	2.7550	2.2161	4.5475	4.1603	1.1068	1.1037	5.8929	4.7875	5.1014	2.1935	2.1886	2.1932
C5	2.5333	3.6035	1.5376	4.8895		6.0834	2.8706	3.8725	2.1633	2.1765	5.2878	4.9523	1.1015	1.1011	1.1021	7.0043	6.1020	6.3526
C6	3.6035	2.5333	4.8895	1.5376	6.0834		3.8725	2.8706	5.2878	4.9523	2.1633	2.1765	7.0043	6.1020	6.3526	1.1015	1.1011	1.1021
H7	1.1008	2.1025	2.2161	2.7550	2.8706	3.8725		3.0767	2.5661	3.1079	3.5050	2.4151	3.8757	3.2377	2.6930	4.6348	3.7673	4.5328
H8	2.1025	1.1008	2.7550	2.2161	3.8725	2.8706	3.0767		3.5050	2.4151	2.5661	3.1079	4.6348	3.7673	4.5328	3.8757	3.2377	2.6930
H9	2.1414	3.2328	1.1068	4.5475	2.1633	5.2878	2.5661	3.5050		1.7676	5.3173	4.6660	2.4960	3.0883	2.5379	6.2990	4.9539	5.5464
H10	2.1433	2.6579	1.1037	4.1603	2.1765	4.9523	3.1079	2.4151	1.7676		4.6660	4.6387	2.5284	2.5365	3.1008	6.0113	4.9262	4.9204
H11	3.2328	2.1414	4.5475	1.1068	5.2878	2.1633	3.5050	2.5661	5.3173	4.6660		1.7676	6.2990	4.9539	5.5464	2.4960	3.0883	2.5379
H12	2.6579	2.1433	4.1603	1.1037	4.9523	2.1765	2.4151	3.1079	4.6660	4.6387	1.7676		6.0113	4.9262	4.9204	2.5284	2.5365	3.1008
H13	3.4890	4.5272	2.1935	5.8929	1.1015	7.0043	3.8757	4.6348	2.4960	2.5284	6.2990	6.0113		1.7822	1.7774	7.9712	6.9668	7.1887
H14	2.8184	3.5914	2.1886	4.7875	1.1011	6.1020	3.2377	3.7673	3.0883	2.5365	4.9539	4.9262	1.7822		1.7763	6.9668	6.3154	6.3129
H15	2.7983	4.0168	2.1932	5.1014	1.1021	6.3526	2.6930	4.5328	2.5379	3.1008	5.5464	4.9204	1.7774	1.7763		7.1887	6.3129	6.7921
H16	4.5272	3.4890	5.8929	2.1935	7.0043	1.1015	4.6348	3.8757	6.2990	6.0113	2.4960	2.5284	7.9712	6.9668	7.1887		1.7822	1.7774
H17	3.5914	2.8184	4.7875	2.1886	6.1020	1.1011	3.7673	3.2377	4.9539	4.9262	3.0883	2.5365	6.9668	6.3154	6.3129	1.7822		1.7763
H18	4.0168	2.7983	5.1014	2.1932	6.3526	1.1021	4.5328	2.6930	5.5464	4.9204	2.5379	3.1008	7.1887	6.3129	6.7921	1.7774	1.7763

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.663	C1	C2	H8	118.531
C1	C3	C5	112.842	C1	C3	H9	109.332
C1	C3	H10	109.665	C2	C1	C3	125.663
C2	C1	H7	118.531	C2	C4	C6	112.842
C2	C4	H11	109.332	C2	C4	H12	109.665
C3	C1	H7	115.796	C3	C5	H13	111.358
C3	C5	H14	110.996	C3	C5	H15	111.297
C4	C2	H8	115.796	C4	C6	H16	111.358
C4	C6	H17	110.996	C4	C6	H18	111.297
C5	C3	H9	108.686	C5	C3	H10	109.893
C6	C4	H11	108.686	C6	C4	H12	109.893
H9	C3	H10	106.199	H11	C4	H12	106.199
H13	C5	H14	108.027	H13	C5	H15	107.525
H14	C5	H15	107.460	H16	C6	H17	108.027
H16	C6	H18	107.525	H17	C6	H18	107.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBE/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 ((E)-hex-3-ene)

using model chemistry: PBEPBE/6-311G*

States and conformations

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