CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.807788
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 HF/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-121G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
C2	0.000	0.000	0.670
C3	1.239	0.000	-1.546
C4	-1.239	0.000	1.546
C5	1.306	-1.232	-2.478
C6	-1.306	1.232	2.478
H7	-0.947	-0.008	-1.193
H8	0.947	0.008	1.193
H9	1.248	0.903	-2.157
H10	2.128	0.036	-0.922
H11	-1.248	-0.903	2.157
H12	-2.128	-0.036	0.922
H13	2.186	-1.190	-3.114
H14	1.348	-2.151	-1.900
H15	0.431	-1.283	-3.122
H16	-2.186	1.190	3.114
H17	-1.348	2.151	1.900
H18	-0.431	1.283	3.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3396	1.5176	2.5390	2.5479	3.6235	1.0825	2.0902	2.1408	2.1433	3.2190	2.6578	3.4888	2.8210	2.8007	4.5295	3.6122	4.0260
C2	1.3396		2.5390	1.5176	3.6235	2.5479	2.0902	1.0825	3.2190	2.6578	2.1408	2.1433	4.5295	3.6122	4.0260	3.4888	2.8210	2.8007
C3	1.5176	2.5390		3.9629	1.5458	4.9180	2.2146	2.7552	1.0897	1.0874	4.5511	4.1750	2.1844	2.1829	2.1865	5.9052	4.8162	5.1212
C4	2.5390	1.5176	3.9629		4.9180	1.5458	2.7552	2.2146	4.5511	4.1750	1.0897	1.0874	5.9052	4.8162	5.1212	2.1844	2.1829	2.1865
C5	2.5479	3.6235	1.5458	4.9180		6.1195	2.8678	3.8914	2.1595	2.1689	5.3017	4.9780	1.0875	1.0867	1.0880	7.0237	6.1361	6.3793
C6	3.6235	2.5479	4.9180	1.5458	6.1195		3.8914	2.8678	5.3017	4.9780	2.1595	2.1689	7.0237	6.1361	6.3793	1.0875	1.0867	1.0880
H7	1.0825	2.0902	2.2146	2.7552	2.8678	3.8914		3.0474	2.5646	3.0879	3.4805	2.4226	3.8610	3.2187	2.6913	4.6397	3.7937	4.5339
H8	2.0902	1.0825	2.7552	2.2146	3.8914	2.8678	3.0474		3.4805	2.4226	2.5646	3.0879	4.6397	3.7937	4.5339	3.8610	3.2187	2.6913
H9	2.1408	3.2190	1.0897	4.5511	2.1595	5.3017	2.5646	3.4805		1.7469	5.3005	4.6644	2.4851	3.0665	2.5249	6.2978	4.9752	5.5523
H10	2.1433	2.6578	1.0874	4.1750	2.1689	4.9780	3.0879	2.4226	1.7469		4.6644	4.6391	2.5125	2.5198	3.0758	6.0198	4.9517	4.9452
H11	3.2190	2.1408	4.5511	1.0897	5.3017	2.1595	3.4805	2.5646	5.3005	4.6644		1.7469	6.2978	4.9752	5.5523	2.4851	3.0665	2.5249
H12	2.6578	2.1433	4.1750	1.0874	4.9780	2.1689	2.4226	3.0879	4.6644	4.6391	1.7469		6.0198	4.9517	4.9452	2.5125	2.5198	3.0758
H13	3.4888	4.5295	2.1844	5.9052	1.0875	7.0237	3.8610	4.6397	2.4851	2.5125	6.2978	6.0198		1.7617	1.7582	7.9738	6.9854	7.2010
H14	2.8210	3.6122	2.1829	4.8162	1.0867	6.1361	3.2187	3.7937	3.0665	2.5198	4.9752	4.9517	1.7617		1.7577	6.9854	6.3417	6.3383
H15	2.8007	4.0260	2.1865	5.1212	1.0880	6.3793	2.6913	4.5339	2.5249	3.0758	5.5523	4.9452	1.7582	1.7577		7.2010	6.3383	6.8052
H16	4.5295	3.4888	5.9052	2.1844	7.0237	1.0875	4.6397	3.8610	6.2978	6.0198	2.4851	2.5125	7.9738	6.9854	7.2010		1.7617	1.7582
H17	3.6122	2.8210	4.8162	2.1829	6.1361	1.0867	3.7937	3.2187	4.9752	4.9517	3.0665	2.5198	6.9854	6.3417	6.3383	1.7617		1.7577
H18	4.0260	2.8007	5.1212	2.1865	6.3793	1.0880	4.5339	2.6913	5.5523	4.9452	2.5249	3.0758	7.2010	6.3383	6.8052	1.7582	1.7577

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	125.287	C1	C2	H8	118.922
C1	C3	C5	112.546	C1	C3	H9	109.287
C1	C3	H10	109.624	C2	C1	C3	125.287
C2	C1	H7	118.922	C2	C4	C6	112.546
C2	C4	H11	109.287	C2	C4	H12	109.624
C3	C1	H7	115.789	C3	C5	H13	110.904
C3	C5	H14	110.829	C3	C5	H15	111.034
C4	C2	H8	115.789	C4	C6	H16	110.904
C4	C6	H17	110.829	C4	C6	H18	111.034
C5	C3	H9	108.812	C5	C3	H10	109.683
C6	C4	H11	108.812	C6	C4	H12	109.683
H9	C3	H10	106.714	H11	C4	H12	106.714
H13	C5	H14	108.249	H13	C5	H15	107.841
H14	C5	H15	107.857	H16	C6	H17	108.249
H16	C6	H18	107.841	H17	C6	H18	107.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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