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	-235.569970
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	-1.535
C4	-1.221	0.000	1.535
C5	1.299	-1.231	-2.440
C6	-1.299	1.231	2.440
H7	-0.959	-0.018	-1.191
H8	0.959	0.018	1.191
H9	1.222	0.902	-2.164
H10	2.118	0.059	-0.906
H11	-1.222	-0.902	2.164
H12	-2.118	-0.059	0.906
H13	2.182	-1.193	-3.087
H14	1.350	-2.149	-1.845
H15	0.415	-1.302	-3.085
H16	-2.182	1.193	3.087
H17	-1.350	2.149	1.845
H18	-0.415	1.302	3.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3336	1.4979	2.5174	2.5188	3.5849	1.0932	2.0911	2.1331	2.1327	3.2128	2.6394	3.4698	2.7981	2.7779	4.5024	3.5709	3.9932
C2	1.3336		2.5174	1.4979	3.5849	2.5188	2.0911	1.0932	3.2128	2.6394	2.1331	2.1327	4.5024	3.5709	3.9932	3.4698	2.7981	2.7779
C3	1.4979	2.5174		3.9222	1.5296	4.8641	2.2066	2.7388	1.1001	1.0973	4.5238	4.1369	2.1806	2.1753	2.1791	5.8617	4.7594	5.0712
C4	2.5174	1.4979	3.9222		4.8641	1.5296	2.7388	2.2066	4.5238	4.1369	1.1001	1.0973	5.8617	4.7594	5.0712	2.1806	2.1753	2.1791
C5	2.5188	3.5849	1.5296	4.8641		6.0509	2.8504	3.8549	2.1521	2.1647	5.2591	4.9241	1.0955	1.0951	1.0962	6.9663	6.0662	6.3149
C6	3.5849	2.5188	4.8641	1.5296	6.0509		3.8549	2.8504	5.2591	4.9241	2.1521	2.1647	6.9663	6.0662	6.3149	1.0955	1.0951	1.0962
H7	1.0932	2.0911	2.2066	2.7388	2.8504	3.8549		3.0589	2.5595	3.0914	3.4800	2.3974	3.8517	3.2091	2.6691	4.6114	3.7513	4.5086
H8	2.0911	1.0932	2.7388	2.2066	3.8549	2.8504	3.0589		3.4800	2.3974	2.5595	3.0914	4.6114	3.7513	4.5086	3.8517	3.2091	2.6691
H9	2.1331	3.2128	1.1001	4.5238	2.1521	5.2591	2.5595	3.4800		1.7596	5.2883	4.6382	2.4822	3.0707	2.5220	6.2645	4.9240	5.5133
H10	2.1327	2.6394	1.0973	4.1369	2.1647	4.9241	3.0914	2.3974	1.7596		4.6382	4.6099	2.5148	2.5194	3.0821	5.9769	4.8959	4.8887
H11	3.2128	2.1331	4.5238	1.1001	5.2591	2.1521	3.4800	2.5595	5.2883	4.6382		1.7596	6.2645	4.9240	5.5133	2.4822	3.0707	2.5220
H12	2.6394	2.1327	4.1369	1.0973	4.9241	2.1647	2.3974	3.0914	4.6382	4.6099	1.7596		5.9769	4.8959	4.8887	2.5148	2.5194	3.0821
H13	3.4698	4.5024	2.1806	5.8617	1.0955	6.9663	3.8517	4.6114	2.4822	2.5148	6.2645	5.9769		1.7742	1.7698	7.9274	6.9257	7.1458
H14	2.7981	3.5709	2.1753	4.7594	1.0951	6.0662	3.2091	3.7513	3.0707	2.5194	4.9240	4.8959	1.7742		1.7682	6.9257	6.2756	6.2720
H15	2.7779	3.9932	2.1791	5.0712	1.0962	6.3149	2.6691	4.5086	2.5220	3.0821	5.5133	4.8887	1.7698	1.7682		7.1458	6.2720	6.7488
H16	4.5024	3.4698	5.8617	2.1806	6.9663	1.0955	4.6114	3.8517	6.2645	5.9769	2.4822	2.5148	7.9274	6.9257	7.1458		1.7742	1.7698
H17	3.5709	2.7981	4.7594	2.1753	6.0662	1.0951	3.7513	3.2091	4.9240	4.8959	3.0707	2.5194	6.9257	6.2756	6.2720	1.7742		1.7682
H18	3.9932	2.7779	5.0712	2.1791	6.3149	1.0962	4.5086	2.6691	5.5133	4.8887	2.5220	3.0821	7.1458	6.2720	6.7488	1.7698	1.7682

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	118.680
C1	C3	C5	112.600	C1	C3	H9	109.429
C1	C3	H10	109.564	C2	C1	C3	125.414
C2	C1	H7	118.680	C2	C4	C6	112.600
C2	C4	H11	109.429	C2	C4	H12	109.564
C3	C1	H7	115.898	C3	C5	H13	111.261
C3	C5	H14	110.858	C3	C5	H15	111.096
C4	C2	H8	115.898	C4	C6	H16	111.261
C4	C6	H17	110.858	C4	C6	H18	111.096
C5	C3	H9	108.750	C5	C3	H10	109.892
C6	C4	H11	108.750	C6	C4	H12	109.892
H9	C3	H10	106.410	H11	C4	H12	106.410
H13	C5	H14	108.177	H13	C5	H15	107.709
H14	C5	H15	107.586	H16	C6	H17	108.177
H16	C6	H18	107.709	H17	C6	H18	107.586

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)