CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-235.641212
Energy at 298.15K	-235.632169
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 B3LYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.221	0.000	-1.541
C4	-1.221	0.000	1.541
C5	1.300	-1.235	-2.454
C6	-1.300	1.235	2.454
H7	-0.957	-0.018	-1.191
H8	0.957	0.018	1.191
H9	1.219	0.901	-2.171
H10	2.121	0.060	-0.918
H11	-1.219	-0.901	2.171
H12	-2.121	-0.060	0.918
H13	2.179	-1.191	-3.104
H14	1.358	-2.155	-1.862
H15	0.414	-1.309	-3.094
H16	-2.179	1.191	3.104
H17	-1.358	2.155	1.862
H18	-0.414	1.309	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		1.3314	1.5025	2.5222	2.5321	3.5979	1.0917	2.0887	2.1363	2.1368	3.2164	2.6477	3.4801	2.8140	2.7898	4.5140	3.5886	4.0028
C2	1.3314		2.5222	1.5025	3.5979	2.5321	2.0887	1.0917	3.2164	2.6477	2.1363	2.1368	4.5140	3.5886	4.0028	3.4801	2.8140	2.7898
C3	1.5025	2.5222		3.9326	1.5377	4.8824	2.2061	2.7447	1.0994	1.0963	4.5328	4.1498	2.1859	2.1828	2.1856	5.8784	4.7831	5.0867
C4	2.5222	1.5025	3.9326		4.8824	1.5377	2.7447	2.2061	4.5328	4.1498	1.0994	1.0963	5.8784	4.7831	5.0867	2.1859	2.1828	2.1856
C5	2.5321	3.5979	1.5377	4.8824		6.0778	2.8582	3.8689	2.1564	2.1703	5.2765	4.9446	1.0946	1.0945	1.0955	6.9909	6.0977	6.3394
C6	3.5979	2.5321	4.8824	1.5377	6.0778		3.8689	2.8582	5.2765	4.9446	2.1564	2.1703	6.9909	6.0977	6.3394	1.0946	1.0945	1.0955
H7	1.0917	2.0887	2.2061	2.7447	2.8582	3.8689		3.0555	2.5571	3.0910	3.4859	2.4091	3.8563	3.2211	2.6778	4.6258	3.7686	4.5184
H8	2.0887	1.0917	2.7447	2.2061	3.8689	2.8582	3.0555		3.4859	2.4091	2.5571	3.0910	4.6258	3.7686	4.5184	3.8563	3.2211	2.6778
H9	2.1363	3.2164	1.0994	4.5328	2.1564	5.2765	2.5571	3.4859		1.7584	5.2957	4.6498	2.4837	3.0744	2.5265	6.2813	4.9478	5.5279
H10	2.1368	2.6477	1.0963	4.1498	2.1703	4.9446	3.0910	2.4091	1.7584		4.6498	4.6239	2.5191	2.5257	3.0860	5.9954	4.9215	4.9077
H11	3.2164	2.1363	4.5328	1.0994	5.2765	2.1564	3.4859	2.5571	5.2957	4.6498		1.7584	6.2813	4.9478	5.5279	2.4837	3.0744	2.5265
H12	2.6477	2.1368	4.1498	1.0963	4.9446	2.1703	2.4091	3.0910	4.6498	4.6239	1.7584		5.9954	4.9215	4.9077	2.5191	2.5257	3.0860
H13	3.4801	4.5140	2.1859	5.8784	1.0946	6.9909	3.8563	4.6258	2.4837	2.5191	6.2813	5.9954		1.7731	1.7690	7.9499	6.9546	7.1687
H14	2.8140	3.5886	2.1828	4.7831	1.0945	6.0977	3.2211	3.7686	3.0744	2.5257	4.9478	4.9215	1.7731		1.7673	6.9546	6.3103	6.3012
H15	2.7898	4.0028	2.1856	5.0867	1.0955	6.3394	2.6778	4.5184	2.5265	3.0860	5.5279	4.9077	1.7690	1.7673		7.1687	6.3012	6.7703
H16	4.5140	3.4801	5.8784	2.1859	6.9909	1.0946	4.6258	3.8563	6.2813	5.9954	2.4837	2.5191	7.9499	6.9546	7.1687		1.7731	1.7690
H17	3.5886	2.8140	4.7831	2.1828	6.0977	1.0945	3.7686	3.2211	4.9478	4.9215	3.0744	2.5257	6.9546	6.3103	6.3012	1.7731		1.7673
H18	4.0028	2.7898	5.0867	2.1856	6.3394	1.0955	4.5184	2.6778	5.5279	4.9077	2.5265	3.0860	7.1687	6.3012	6.7703	1.7690	1.7673

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	125.660	C1	C2	H8	118.733
C1	C3	C5	112.771	C1	C3	H9	109.402
C1	C3	H10	109.636	C2	C1	C3	125.660
C2	C1	H7	118.733	C2	C4	C6	112.771
C2	C4	H11	109.402	C2	C4	H12	109.636
C3	C1	H7	115.599	C3	C5	H13	111.161
C3	C5	H14	110.920	C3	C5	H15	111.082
C4	C2	H8	115.599	C4	C6	H16	111.161
C4	C6	H17	110.920	C4	C6	H18	111.082
C5	C3	H9	108.567	C5	C3	H10	109.836
C6	C4	H11	108.567	C6	C4	H12	109.836
H9	C3	H10	106.424	H11	C4	H12	106.424
H13	C5	H14	108.180	H13	C5	H15	107.749
H14	C5	H15	107.599	H16	C6	H17	108.180
H16	C6	H18	107.749	H17	C6	H18	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G4

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: G4

States and conformations

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