CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-235.586313
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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.221	0.000	-1.534
C4	-1.221	0.000	1.534
C5	1.298	-1.228	-2.442
C6	-1.298	1.228	2.442
H7	-0.959	-0.017	-1.190
H8	0.959	0.017	1.190
H9	1.223	0.904	-2.160
H10	2.117	0.057	-0.905
H11	-1.223	-0.904	2.160
H12	-2.117	-0.057	0.905
H13	2.180	-1.190	-3.088
H14	1.348	-2.147	-1.851
H15	0.416	-1.297	-3.087
H16	-2.180	1.190	3.088
H17	-1.348	2.147	1.851
H18	-0.416	1.297	3.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3332	1.4975	2.5165	2.5190	3.5857	1.0927	2.0898	2.1314	2.1313	3.2098	2.6375	3.4691	2.7985	2.7778	4.5022	3.5731	3.9935
C2	1.3332		2.5165	1.4975	3.5857	2.5190	2.0898	1.0927	3.2098	2.6375	2.1314	2.1313	4.5022	3.5731	3.9935	3.4691	2.7985	2.7778
C3	1.4975	2.5165		3.9209	1.5292	4.8644	2.2068	2.7367	1.0994	1.0965	4.5205	4.1346	2.1800	2.1744	2.1780	5.8609	4.7612	5.0713
C4	2.5165	1.4975	3.9209		4.8644	1.5292	2.7367	2.2068	4.5205	4.1346	1.0994	1.0965	5.8609	4.7612	5.0713	2.1800	2.1744	2.1780
C5	2.5190	3.5857	1.5292	4.8644		6.0520	2.8510	3.8547	2.1514	2.1644	5.2576	4.9233	1.0944	1.0942	1.0953	6.9665	6.0685	6.3158
C6	3.5857	2.5190	4.8644	1.5292	6.0520		3.8547	2.8510	5.2576	4.9233	2.1514	2.1644	6.9665	6.0685	6.3158	1.0944	1.0942	1.0953
H7	1.0927	2.0898	2.2068	2.7367	2.8510	3.8547		3.0570	2.5593	3.0903	3.4755	2.3944	3.8515	3.2088	2.6699	4.6102	3.7531	4.5077
H8	2.0898	1.0927	2.7367	2.2068	3.8547	2.8510	3.0570		3.4755	2.3944	2.5593	3.0903	4.6102	3.7531	4.5077	3.8515	3.2088	2.6699
H9	2.1314	3.2098	1.0994	4.5205	2.1514	5.2576	2.5593	3.4755		1.7581	5.2833	4.6342	2.4819	3.0692	2.5211	6.2620	4.9241	5.5115
H10	2.1313	2.6375	1.0965	4.1346	2.1644	4.9233	3.0903	2.3944	1.7581		4.6342	4.6066	2.5150	2.5193	3.0808	5.9750	4.8963	4.8882
H11	3.2098	2.1314	4.5205	1.0994	5.2576	2.1514	3.4755	2.5593	5.2833	4.6342		1.7581	6.2620	4.9241	5.5115	2.4819	3.0692	2.5211
H12	2.6375	2.1313	4.1346	1.0965	4.9233	2.1644	2.3944	3.0903	4.6342	4.6066	1.7581		5.9750	4.8963	4.8882	2.5150	2.5193	3.0808
H13	3.4691	4.5022	2.1800	5.8609	1.0944	6.9665	3.8515	4.6102	2.4819	2.5150	6.2620	5.9750		1.7724	1.7680	7.9266	6.9271	7.1460
H14	2.7985	3.5731	2.1744	4.7612	1.0942	6.0685	3.2088	3.7531	3.0692	2.5193	4.9241	4.8963	1.7724		1.7663	6.9271	6.2785	6.2742
H15	2.7778	3.9935	2.1780	5.0713	1.0953	6.3158	2.6699	4.5077	2.5211	3.0808	5.5115	4.8882	1.7680	1.7663		7.1460	6.2742	6.7491
H16	4.5022	3.4691	5.8609	2.1800	6.9665	1.0944	4.6102	3.8515	6.2620	5.9750	2.4819	2.5150	7.9266	6.9271	7.1460		1.7724	1.7680
H17	3.5731	2.7985	4.7612	2.1744	6.0685	1.0942	3.7531	3.2088	4.9241	4.8963	3.0692	2.5193	6.9271	6.2785	6.2742	1.7724		1.7663
H18	3.9935	2.7778	5.0713	2.1780	6.3158	1.0953	4.5077	2.6699	5.5115	4.8882	2.5211	3.0808	7.1460	6.2742	6.7491	1.7680	1.7663

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	125.400	C1	C2	H8	118.620
C1	C3	C5	112.660	C1	C3	H9	109.364
C1	C3	H10	109.526	C2	C1	C3	125.400
C2	C1	H7	118.620	C2	C4	C6	112.660
C2	C4	H11	109.364	C2	C4	H12	109.526
C3	C1	H7	115.973	C3	C5	H13	111.307
C3	C5	H14	110.874	C3	C5	H15	111.100
C4	C2	H8	115.973	C4	C6	H16	111.307
C4	C6	H17	110.874	C4	C6	H18	111.100
C5	C3	H9	108.766	C5	C3	H10	109.943
C6	C4	H11	108.766	C6	C4	H12	109.943
H9	C3	H10	106.382	H11	C4	H12	106.382
H13	C5	H14	108.160	H13	C5	H15	107.688
H14	C5	H15	107.553	H16	C6	H17	108.160
H16	C6	H18	107.688	H17	C6	H18	107.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/6-31G**

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 ((E)-hex-3-ene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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