CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-235.594760
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 PBE1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/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	1.218	0.000	-1.534
C4	-1.218	0.000	1.534
C5	1.299	-1.232	-2.432
C6	-1.299	1.232	2.432
H7	-0.959	-0.018	-1.188
H8	0.959	0.018	1.188
H9	1.213	0.899	-2.165
H10	2.115	0.068	-0.910
H11	-1.213	-0.899	2.165
H12	-2.115	-0.068	0.910
H13	2.181	-1.197	-3.079
H14	1.353	-2.148	-1.837
H15	0.419	-1.312	-3.078
H16	-2.181	1.197	3.079
H17	-1.353	2.148	1.837
H18	-0.419	1.312	3.078

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3304	1.4959	2.5139	2.5158	3.5778	1.0927	2.0868	2.1285	2.1305	3.2080	2.6381	3.4660	2.7959	2.7786	4.4950	3.5642	3.9890
C2	1.3304		2.5139	1.4959	3.5778	2.5158	2.0868	1.0927	3.2080	2.6381	2.1285	2.1305	4.4950	3.5642	3.9890	3.4660	2.7959	2.7786
C3	1.4959	2.5139		3.9173	1.5271	4.8565	2.2044	2.7344	1.0984	1.0957	4.5169	4.1335	2.1785	2.1734	2.1779	5.8533	4.7524	5.0673
C4	2.5139	1.4959	3.9173		4.8565	1.5271	2.7344	2.2044	4.5169	4.1335	1.0984	1.0957	5.8533	4.7524	5.0673	2.1785	2.1734	2.1779
C5	2.5158	3.5778	1.5271	4.8565		6.0406	2.8502	3.8451	2.1501	2.1620	5.2496	4.9177	1.0938	1.0935	1.0946	6.9557	6.0568	6.3083
C6	3.5778	2.5158	4.8565	1.5271	6.0406		3.8451	2.8502	5.2496	4.9177	2.1501	2.1620	6.9557	6.0568	6.3083	1.0938	1.0935	1.0946
H7	1.0927	2.0868	2.2044	2.7344	2.8502	3.8451		3.0541	2.5528	3.0884	3.4761	2.3956	3.8503	3.2101	2.6737	4.6014	3.7409	4.5014
H8	2.0868	1.0927	2.7344	2.2044	3.8451	2.8502	3.0541		3.4761	2.3956	2.5528	3.0884	4.6014	3.7409	4.5014	3.8503	3.2101	2.6737
H9	2.1285	3.2080	1.0984	4.5169	2.1501	5.2496	2.5528	3.4761		1.7554	5.2795	4.6334	2.4829	3.0681	2.5208	6.2534	4.9152	5.5072
H10	2.1305	2.6381	1.0957	4.1335	2.1620	4.9177	3.0884	2.3956	1.7554		4.6334	4.6073	2.5116	2.5196	3.0795	5.9698	4.8888	4.8865
H11	3.2080	2.1285	4.5169	1.0984	5.2496	2.1501	3.4761	2.5528	5.2795	4.6334		1.7554	6.2534	4.9152	5.5072	2.4829	3.0681	2.5208
H12	2.6381	2.1305	4.1335	1.0957	4.9177	2.1620	2.3956	3.0884	4.6334	4.6073	1.7554		5.9698	4.8888	4.8865	2.5116	2.5196	3.0795
H13	3.4660	4.4950	2.1785	5.8533	1.0938	6.9557	3.8503	4.6014	2.4829	2.5116	6.2534	5.9698		1.7698	1.7652	7.9163	6.9165	7.1390
H14	2.7959	3.5642	2.1734	4.7524	1.0935	6.0568	3.2101	3.7409	3.0681	2.5196	4.9152	4.8888	1.7698		1.7644	6.9165	6.2667	6.2666
H15	2.7786	3.9890	2.1779	5.0673	1.0946	6.3083	2.6737	4.5014	2.5208	3.0795	5.5072	4.8865	1.7652	1.7644		7.1390	6.2666	6.7450
H16	4.4950	3.4660	5.8533	2.1785	6.9557	1.0938	4.6014	3.8503	6.2534	5.9698	2.4829	2.5116	7.9163	6.9165	7.1390		1.7698	1.7652
H17	3.5642	2.7959	4.7524	2.1734	6.0568	1.0935	3.7409	3.2101	4.9152	4.8888	3.0681	2.5196	6.9165	6.2667	6.2666	1.7698		1.7644
H18	3.9890	2.7786	5.0673	2.1779	6.3083	1.0946	4.5014	2.6737	5.5072	4.8865	2.5208	3.0795	7.1390	6.2666	6.7450	1.7652	1.7644

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	125.516	C1	C2	H8	118.583
C1	C3	C5	112.647	C1	C3	H9	109.297
C1	C3	H10	109.619	C2	C1	C3	125.516
C2	C1	H7	118.583	C2	C4	C6	112.647
C2	C4	H11	109.297	C2	C4	H12	109.619
C3	C1	H7	115.893	C3	C5	H13	111.369
C3	C5	H14	110.979	C3	C5	H15	111.278
C4	C2	H8	115.893	C4	C6	H16	111.369
C4	C6	H17	110.979	C4	C6	H18	111.278
C5	C3	H9	108.858	C5	C3	H10	109.949
C6	C4	H11	108.858	C6	C4	H12	109.949
H9	C3	H10	106.265	H11	C4	H12	106.265
H13	C5	H14	108.020	H13	C5	H15	107.532
H14	C5	H15	107.485	H16	C6	H17	108.020
H16	C6	H18	107.532	H17	C6	H18	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

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