CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-235.736443
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 M06-2X/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

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	1.228	0.000	-1.533
C4	-1.228	0.000	1.533
C5	1.293	-1.234	-2.439
C6	-1.293	1.234	2.439
H7	-0.959	-0.019	-1.192
H8	0.959	0.019	1.192
H9	1.234	0.903	-2.157
H10	2.120	0.047	-0.898
H11	-1.234	-0.903	2.157
H12	-2.120	-0.047	0.898
H13	2.178	-1.209	-3.081
H14	1.327	-2.150	-1.841
H15	0.410	-1.290	-3.084
H16	-2.178	1.209	3.081
H17	-1.327	2.150	1.841
H18	-0.410	1.290	3.084

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3341	1.5023	2.5192	2.5167	3.5834	1.0930	2.0915	2.1349	2.1334	3.2115	2.6359	3.4687	2.7858	2.7702	4.5003	3.5598	3.9878
C2	1.3341		2.5192	1.5023	3.5834	2.5167	2.0915	1.0930	3.2115	2.6359	2.1349	2.1334	4.5003	3.5598	3.9878	3.4687	2.7858	2.7702
C3	1.5023	2.5192		3.9277	1.5326	4.8630	2.2129	2.7378	1.0977	1.0959	4.5266	4.1378	2.1822	2.1740	2.1771	5.8605	4.7466	5.0656
C4	2.5192	1.5023	3.9277		4.8630	1.5326	2.7378	2.2129	4.5266	4.1378	1.0977	1.0959	5.8605	4.7466	5.0656	2.1822	2.1740	2.1771
C5	2.5167	3.5834	1.5326	4.8630		6.0472	2.8460	3.8554	2.1561	2.1681	5.2552	4.9187	1.0937	1.0939	1.0949	6.9629	6.0523	6.3065
C6	3.5834	2.5167	4.8630	1.5326	6.0472		3.8554	2.8460	5.2552	4.9187	2.1561	2.1681	6.9629	6.0523	6.3065	1.0937	1.0939	1.0949
H7	1.0930	2.0915	2.2129	2.7378	2.8460	3.8554		3.0592	2.5667	3.0935	3.4746	2.3914	3.8498	3.1914	2.6586	4.6101	3.7466	4.5053
H8	2.0915	1.0930	2.7378	2.2129	3.8554	2.8460	3.0592		3.4746	2.3914	2.5667	3.0935	4.6101	3.7466	4.5053	3.8498	3.1914	2.6586
H9	2.1349	3.2115	1.0977	4.5266	2.1561	5.2552	2.5667	3.4746		1.7614	5.2880	4.6355	2.4907	3.0701	2.5188	6.2588	4.9091	5.5067
H10	2.1334	2.6359	1.0959	4.1378	2.1681	4.9187	3.0935	2.3914	1.7614		4.6355	4.6064	2.5193	2.5189	3.0808	5.9713	4.8793	4.8790
H11	3.2115	2.1349	4.5266	1.0977	5.2552	2.1561	3.4746	2.5667	5.2880	4.6355		1.7614	6.2588	4.9091	5.5067	2.4907	3.0701	2.5188
H12	2.6359	2.1334	4.1378	1.0959	4.9187	2.1681	2.3914	3.0935	4.6355	4.6064	1.7614		5.9713	4.8793	4.8790	2.5193	2.5189	3.0808
H13	3.4687	4.5003	2.1822	5.8605	1.0937	6.9629	3.8498	4.6101	2.4907	2.5193	6.2588	5.9713		1.7737	1.7695	7.9240	6.9131	7.1379
H14	2.7858	3.5598	2.1740	4.7466	1.0939	6.0523	3.1914	3.7466	3.0701	2.5189	4.9091	4.8793	1.7737		1.7680	6.9131	6.2519	6.2533
H15	2.7702	3.9878	2.1771	5.0656	1.0949	6.3065	2.6586	4.5053	2.5188	3.0808	5.5067	4.8790	1.7695	1.7680		7.1379	6.2533	6.7359
H16	4.5003	3.4687	5.8605	2.1822	6.9629	1.0937	4.6101	3.8498	6.2588	5.9713	2.4907	2.5193	7.9240	6.9131	7.1379		1.7737	1.7695
H17	3.5598	2.7858	4.7466	2.1740	6.0523	1.0939	3.7466	3.1914	4.9091	4.8793	3.0701	2.5189	6.9131	6.2519	6.2533	1.7737		1.7680
H18	3.9878	2.7702	5.0656	2.1771	6.3065	1.0949	4.5053	2.6586	5.5067	4.8790	2.5188	3.0808	7.1379	6.2533	6.7359	1.7695	1.7680

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	125.181	C1	C2	H8	118.695
C1	C3	C5	112.039	C1	C3	H9	109.406
C1	C3	H10	109.393	C2	C1	C3	125.181
C2	C1	H7	118.695	C2	C4	C6	112.039
C2	C4	H11	109.406	C2	C4	H12	109.393
C3	C1	H7	116.115	C3	C5	H13	111.283
C3	C5	H14	110.621	C3	C5	H15	110.808
C4	C2	H8	116.115	C4	C6	H16	111.283
C4	C6	H17	110.621	C4	C6	H18	110.808
C5	C3	H9	108.997	C5	C3	H10	110.034
C6	C4	H11	108.997	C6	C4	H12	110.034
H9	C3	H10	106.831	H11	C4	H12	106.831
H13	C5	H14	108.350	H13	C5	H15	107.895
H14	C5	H15	107.755	H16	C6	H17	108.350
H16	C6	H18	107.895	H17	C6	H18	107.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: M06-2X/6-31+G**

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: M06-2X/6-31+G**

States and conformations

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