CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-235.497447
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/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
C2	0.000	0.000	0.669
C3	1.225	0.000	-1.537
C4	-1.225	0.000	1.537
C5	1.302	-1.232	-2.449
C6	-1.302	1.232	2.449
H7	-0.956	-0.016	-1.198
H8	0.956	0.016	1.198
H9	1.232	0.905	-2.163
H10	2.123	0.052	-0.906
H11	-1.232	-0.905	2.163
H12	-2.123	-0.052	0.906
H13	2.187	-1.193	-3.094
H14	1.351	-2.151	-1.855
H15	0.418	-1.299	-3.094
H16	-2.187	1.193	3.094
H17	-1.351	2.151	1.855
H18	-0.418	1.299	3.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3383	1.5014	2.5233	2.5260	3.5965	1.0928	2.0975	2.1377	2.1365	3.2186	2.6439	3.4762	2.8036	2.7825	4.5129	3.5813	4.0030
C2	1.3383		2.5233	1.5014	3.5965	2.5260	2.0975	1.0928	3.2186	2.6439	2.1377	2.1365	4.5129	3.5813	4.0030	3.4762	2.8036	2.7825
C3	1.5014	2.5233		3.9309	1.5349	4.8775	2.2081	2.7474	1.1007	1.0979	4.5330	4.1449	2.1845	2.1783	2.1826	5.8744	4.7719	5.0826
C4	2.5233	1.5014	3.9309		4.8775	1.5349	2.7474	2.2081	4.5330	4.1449	1.1007	1.0979	5.8744	4.7719	5.0826	2.1845	2.1783	2.1826
C5	2.5260	3.5965	1.5349	4.8775		6.0696	2.8541	3.8694	2.1572	2.1681	5.2726	4.9374	1.0955	1.0952	1.0964	6.9839	6.0837	6.3315
C6	3.5965	2.5260	4.8775	1.5349	6.0696		3.8694	2.8541	5.2726	4.9374	2.1572	2.1681	6.9839	6.0837	6.3315	1.0955	1.0952	1.0964
H7	1.0928	2.0975	2.2081	2.7474	2.8541	3.8694		3.0653	2.5634	3.0936	3.4872	2.4056	3.8549	3.2121	2.6708	4.6252	3.7644	4.5206
H8	2.0975	1.0928	2.7474	2.2081	3.8694	2.8541	3.0653		3.4872	2.4056	2.5634	3.0936	4.6252	3.7644	4.5206	3.8549	3.2121	2.6708
H9	2.1377	3.2186	1.1007	4.5330	2.1572	5.2726	2.5634	3.4872		1.7608	5.2979	4.6468	2.4855	3.0739	2.5271	6.2778	4.9371	5.5243
H10	2.1365	2.6439	1.0979	4.1449	2.1681	4.9374	3.0936	2.4056	1.7608		4.6468	4.6172	2.5180	2.5196	3.0848	5.9895	4.9093	4.9004
H11	3.2186	2.1377	4.5330	1.1007	5.2726	2.1572	3.4872	2.5634	5.2979	4.6468		1.7608	6.2778	4.9371	5.5243	2.4855	3.0739	2.5271
H12	2.6439	2.1365	4.1449	1.0979	4.9374	2.1681	2.4056	3.0936	4.6468	4.6172	1.7608		5.9895	4.9093	4.9004	2.5180	2.5196	3.0848
H13	3.4762	4.5129	2.1845	5.8744	1.0955	6.9839	3.8549	4.6252	2.4855	2.5180	6.2778	5.9895		1.7752	1.7714	7.9441	6.9422	7.1615
H14	2.8036	3.5813	2.1783	4.7719	1.0952	6.0837	3.2121	3.7644	3.0739	2.5196	4.9371	4.9093	1.7752		1.7697	6.9422	6.2913	6.2872
H15	2.7825	4.0030	2.1826	5.0826	1.0964	6.3315	2.6708	4.5206	2.5271	3.0848	5.5243	4.9004	1.7714	1.7697		7.1615	6.2872	6.7632
H16	4.5129	3.4762	5.8744	2.1845	6.9839	1.0955	4.6252	3.8549	6.2778	5.9895	2.4855	2.5180	7.9441	6.9422	7.1615		1.7752	1.7714
H17	3.5813	2.8036	4.7719	2.1783	6.0837	1.0952	3.7644	3.2121	4.9371	4.9093	3.0739	2.5196	6.9422	6.2913	6.2872	1.7752		1.7697
H18	4.0030	2.7825	5.0826	2.1826	6.3315	1.0964	4.5206	2.6708	5.5243	4.9004	2.5271	3.0848	7.1615	6.2872	6.7632	1.7714	1.7697

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	125.297	C1	C2	H8	118.915
C1	C3	C5	112.594	C1	C3	H9	109.515
C1	C3	H10	109.587	C2	C1	C3	125.297
C2	C1	H7	118.915	C2	C4	C6	112.594
C2	C4	H11	109.515	C2	C4	H12	109.587
C3	C1	H7	115.782	C3	C5	H13	111.203
C3	C5	H14	110.723	C3	C5	H15	110.997
C4	C2	H8	115.782	C4	C6	H16	111.203
C4	C6	H17	110.723	C4	C6	H18	110.997
C5	C3	H9	108.752	C5	C3	H10	109.766
C6	C4	H11	108.752	C6	C4	H12	109.766
H9	C3	H10	106.435	H11	C4	H12	106.435
H13	C5	H14	108.254	H13	C5	H15	107.826
H14	C5	H15	107.701	H16	C6	H17	108.254
H16	C6	H18	107.826	H17	C6	H18	107.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBE1PBE/6-31G

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: PBE1PBE/6-31G

States and conformations

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