CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-235.630659
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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
C2	0.000	0.000	0.665
C3	1.219	0.000	-1.532
C4	-1.219	0.000	1.532
C5	1.302	-1.232	-2.432
C6	-1.302	1.232	2.432
H7	-0.959	-0.018	-1.187
H8	0.959	0.018	1.187
H9	1.215	0.899	-2.162
H10	2.114	0.066	-0.904
H11	-1.215	-0.899	2.162
H12	-2.114	-0.066	0.904
H13	2.185	-1.194	-3.077
H14	1.356	-2.147	-1.835
H15	0.422	-1.310	-3.077
H16	-2.185	1.194	3.077
H17	-1.356	2.147	1.835
H18	-0.422	1.310	3.077

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	1.4960	2.5128	2.5174	3.5788	1.0919	2.0860	2.1275	2.1283	3.2062	2.6332	3.4664	2.7962	2.7767	4.4948	3.5639	3.9871
C2	1.3303		2.5128	1.4960	3.5788	2.5174	2.0860	1.0919	3.2062	2.6332	2.1275	2.1283	4.4948	3.5639	3.9871	3.4664	2.7962	2.7767
C3	1.4960	2.5128		3.9159	1.5283	4.8571	2.2052	2.7319	1.0982	1.0954	4.5147	4.1287	2.1783	2.1727	2.1767	5.8529	4.7520	5.0647
C4	2.5128	1.4960	3.9159		4.8571	1.5283	2.7319	2.2052	4.5147	4.1287	1.0982	1.0954	5.8529	4.7520	5.0647	2.1783	2.1727	2.1767
C5	2.5174	3.5788	1.5283	4.8571		6.0432	2.8525	3.8447	2.1504	2.1632	5.2494	4.9152	1.0936	1.0935	1.0944	6.9569	6.0580	6.3075
C6	3.5788	2.5174	4.8571	1.5283	6.0432		3.8447	2.8525	5.2494	4.9152	2.1504	2.1632	6.9569	6.0580	6.3075	1.0936	1.0935	1.0944
H7	1.0919	2.0860	2.2052	2.7319	2.8525	3.8447		3.0525	2.5529	3.0869	3.4731	2.3892	3.8516	3.2113	2.6729	4.5997	3.7392	4.4985
H8	2.0860	1.0919	2.7319	2.2052	3.8447	2.8525	3.0525		3.4731	2.3892	2.5529	3.0869	4.5997	3.7392	4.4985	3.8516	3.2113	2.6729
H9	2.1275	3.2062	1.0982	4.5147	2.1504	5.2494	2.5529	3.4731		1.7572	5.2766	4.6273	2.4816	3.0671	2.5189	6.2527	4.9142	5.5044
H10	2.1283	2.6332	1.0954	4.1287	2.1632	4.9152	3.0869	2.3892	1.7572		4.6273	4.5997	2.5131	2.5174	3.0788	5.9663	4.8863	4.8808
H11	3.2062	2.1275	4.5147	1.0982	5.2494	2.1504	3.4731	2.5529	5.2766	4.6273		1.7572	6.2527	4.9142	5.5044	2.4816	3.0671	2.5189
H12	2.6332	2.1283	4.1287	1.0954	4.9152	2.1632	2.3892	3.0869	4.6273	4.5997	1.7572		5.9663	4.8863	4.8808	2.5131	2.5174	3.0788
H13	3.4664	4.4948	2.1783	5.8529	1.0936	6.9569	3.8516	4.5997	2.4816	2.5131	6.2527	5.9663		1.7711	1.7668	7.9163	6.9161	7.1369
H14	2.7962	3.5639	2.1727	4.7520	1.0935	6.0580	3.2113	3.7392	3.0671	2.5174	4.9142	4.8863	1.7711		1.7656	6.9161	6.2666	6.2642
H15	2.7767	3.9871	2.1767	5.0647	1.0944	6.3075	2.6729	4.4985	2.5189	3.0788	5.5044	4.8808	1.7668	1.7656		7.1369	6.2642	6.7413
H16	4.4948	3.4664	5.8529	2.1783	6.9569	1.0936	4.5997	3.8516	6.2527	5.9663	2.4816	2.5131	7.9163	6.9161	7.1369		1.7711	1.7668
H17	3.5639	2.7962	4.7520	2.1727	6.0580	1.0935	3.7392	3.2113	4.9142	4.8863	3.0671	2.5174	6.9161	6.2666	6.2642	1.7711		1.7656
H18	3.9871	2.7767	5.0647	2.1767	6.3075	1.0944	4.4985	2.6729	5.5044	4.8808	2.5189	3.0788	7.1369	6.2642	6.7413	1.7668	1.7656

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	125.414	C1	C2	H8	118.571
C1	C3	C5	112.683	C1	C3	H9	109.236
C1	C3	H10	109.462	C2	C1	C3	125.414
C2	C1	H7	118.571	C2	C4	C6	112.683
C2	C4	H11	109.236	C2	C4	H12	109.462
C3	C1	H7	116.007	C3	C5	H13	111.279
C3	C5	H14	110.842	C3	C5	H15	111.103
C4	C2	H8	116.007	C4	C6	H16	111.279
C4	C6	H17	110.842	C4	C6	H18	111.103
C5	C3	H9	108.817	C5	C3	H10	109.976
C6	C4	H11	108.817	C6	C4	H12	109.976
H9	C3	H10	106.470	H11	C4	H12	106.470
H13	C5	H14	108.157	H13	C5	H15	107.698
H14	C5	H15	107.608	H16	C6	H17	108.157
H16	C6	H18	107.698	H17	C6	H18	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

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