CCCBDB calculation results Page

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.019650
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 PM6

Rotational Constants (cm^-1) from geometry optimized at PM6
See section I.F.4 to change rotational constant units

Geometric Data calculated at PM6

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.254	0.000	-1.493
C4	-1.254	0.000	1.493
C5	1.185	-1.022	-2.628
C6	-1.185	1.022	2.628
H7	-0.925	0.008	-1.244
H8	0.925	-0.008	1.244
H9	1.407	1.018	-1.911
H10	2.146	-0.201	-0.866
H11	-1.407	-1.018	1.911
H12	-2.146	0.201	0.866
H13	2.114	-1.034	-3.208
H14	1.024	-2.035	-2.240
H15	0.365	-0.803	-3.321
H16	-2.114	1.034	3.208
H17	-1.024	2.035	2.240
H18	-0.365	0.803	3.321

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	1.5010	2.4987	2.5080	3.6486	1.0899	2.1244	2.1362	2.1648	3.1098	2.6460	3.4625	2.7682	2.7962	4.5344	3.6946	4.0858
C2	1.3361		2.4987	1.5010	3.6486	2.5080	2.1244	1.0899	3.1098	2.6460	2.1362	2.1648	4.5344	3.6946	4.0858	3.4625	2.7682	2.7962
C3	1.5010	2.4987		3.8997	1.5286	4.8967	2.1929	2.7575	1.1113	1.1091	4.4396	4.1435	2.1790	2.1802	2.1853	5.8747	4.8240	5.1428
C4	2.4987	1.5010	3.8997		4.8967	1.5286	2.7575	2.1929	4.4396	4.1435	1.1113	1.1091	5.8747	4.8240	5.1428	2.1790	2.1802	2.1853
C5	2.5080	3.6486	1.5286	4.8967		6.1172	2.7253	4.0114	2.1738	2.1683	5.2274	4.9803	1.0954	1.0966	1.0958	7.0119	6.1585	6.4132
C6	3.6486	2.5080	4.8967	1.5286	6.1172		4.0114	2.7253	5.2274	4.9803	2.1738	2.1683	7.0119	6.1585	6.4132	1.0954	1.0966	1.0958
H7	1.0899	2.1244	2.1929	2.7575	2.7253	4.0114		3.1011	2.6277	3.1015	3.3533	2.4463	3.7652	2.9940	2.5761	4.7211	4.0329	4.6682
H8	2.1244	1.0899	2.7575	2.1929	4.0114	2.7253	3.1011		3.3533	2.4463	2.6277	3.1015	4.7211	4.0329	4.6682	3.7652	2.9940	2.5761
H9	2.1362	3.1098	1.1113	4.4396	2.1738	5.2274	2.6277	3.3533		1.7674	5.1655	4.5840	2.5279	3.0949	2.5280	6.2135	4.9176	5.5291
H10	2.1648	2.6460	1.1091	4.1435	2.1683	4.9803	3.1015	2.4463	1.7674		4.5840	4.6465	2.4854	2.5523	3.0922	6.0228	4.9700	4.9853
H11	3.1098	2.1362	4.4396	1.1113	5.2274	2.1738	3.3533	2.6277	5.1655	4.5840		1.7674	6.2135	4.9176	5.5291	2.5279	3.0949	2.5280
H12	2.6460	2.1648	4.1435	1.1091	4.9803	2.1683	2.4463	3.1015	4.5840	4.6465	1.7674		6.0228	4.9700	4.9853	2.4854	2.5523	3.0922
H13	3.4625	4.5344	2.1790	5.8747	1.0954	7.0119	3.7652	4.7211	2.5279	2.4854	6.2135	6.0228		1.7686	1.7677	7.9570	6.9964	7.2216
H14	2.7682	3.6946	2.1802	4.8240	1.0966	6.1585	2.9940	4.0329	3.0949	2.5523	4.9176	4.9700	1.7686		1.7663	6.9964	6.3906	6.3969
H15	2.7962	4.0858	2.1853	5.1428	1.0958	6.4132	2.5761	4.6682	2.5280	3.0922	5.5291	4.9853	1.7677	1.7663		7.2216	6.3969	6.8731
H16	4.5344	3.4625	5.8747	2.1790	7.0119	1.0954	4.7211	3.7652	6.2135	6.0228	2.5279	2.4854	7.9570	6.9964	7.2216		1.7686	1.7677
H17	3.6946	2.7682	4.8240	2.1802	6.1585	1.0966	4.0329	2.9940	4.9176	4.9700	3.0949	2.5523	6.9964	6.3906	6.3969	1.7686		1.7663
H18	4.0858	2.7962	5.1428	2.1853	6.4132	1.0958	4.6682	2.5761	5.5291	4.9853	2.5280	3.0922	7.2216	6.3969	6.8731	1.7677	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	123.355	C1	C2	H8	121.929
C1	C3	C5	111.754	C1	C3	H9	108.800
C1	C3	H10	111.185	C2	C1	C3	123.355
C2	C1	H7	121.929	C2	C4	C6	111.754
C2	C4	H11	108.800	C2	C4	H12	111.185
C3	C1	H7	114.714	C3	C5	H13	111.216
C3	C5	H14	111.234	C3	C5	H15	111.694
C4	C2	H8	114.714	C4	C6	H16	111.216
C4	C6	H17	111.234	C4	C6	H18	111.694
C5	C3	H9	109.853	C5	C3	H10	109.560
C6	C4	H11	109.853	C6	C4	H12	109.560
H9	C3	H10	105.493	H11	C4	H12	105.493
H13	C5	H14	107.584	H13	C5	H15	107.557
H14	C5	H15	107.344	H16	C6	H17	107.584
H16	C6	H18	107.557	H17	C6	H18	107.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PM6

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: PM6

States and conformations

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