CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.864630
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 CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.663
C2	0.000	0.000	0.663
C3	1.226	0.000	-1.527
C4	-1.226	0.000	1.527
C5	1.308	-1.237	-2.420
C6	-1.308	1.237	2.420
H7	-0.950	-0.014	-1.188
H8	0.950	0.014	1.188
H9	1.227	0.894	-2.155
H10	2.114	0.061	-0.898
H11	-1.227	-0.894	2.155
H12	-2.114	-0.061	0.898
H13	2.192	-1.205	-3.054
H14	1.352	-2.143	-1.819
H15	0.435	-1.309	-3.068
H16	-2.192	1.205	3.054
H17	-1.352	2.143	1.819
H18	-0.435	1.309	3.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3255	1.4997	2.5093	2.5153	3.5696	1.0858	2.0805	2.1284	2.1280	3.2004	2.6284	3.4608	2.7851	2.7727	4.4804	3.5467	3.9776
C2	1.3255		2.5093	1.4997	3.5696	2.5153	2.0805	1.0858	3.2004	2.6284	2.1284	2.1280	4.4804	3.5467	3.9776	3.4608	2.7851	2.7727
C3	1.4997	2.5093		3.9159	1.5277	4.8501	2.2021	2.7289	1.0923	1.0902	4.5131	4.1276	2.1725	2.1667	2.1713	5.8413	4.7361	5.0580
C4	2.5093	1.4997	3.9159		4.8501	1.5277	2.7289	2.2021	4.5131	4.1276	1.0923	1.0902	5.8413	4.7361	5.0580	2.1725	2.1667	2.1713
C5	2.5153	3.5696	1.5277	4.8501		6.0317	2.8475	3.8355	2.1482	2.1568	5.2411	4.9088	1.0889	1.0885	1.0894	6.9410	6.0385	6.2956
C6	3.5696	2.5153	4.8501	1.5277	6.0317		3.8355	2.8475	5.2411	4.9088	2.1482	2.1568	6.9410	6.0385	6.2956	1.0889	1.0885	1.0894
H7	1.0858	2.0805	2.2021	2.7289	2.8475	3.8355		3.0427	2.5490	3.0788	3.4678	2.3892	3.8437	3.1981	2.6698	4.5857	3.7228	4.4868
H8	2.0805	1.0858	2.7289	2.2021	3.8355	2.8475	3.0427		3.4678	2.3892	2.5490	3.0788	4.5857	3.7228	4.4868	3.8437	3.1981	2.6698
H9	2.1284	3.2004	1.0923	4.5131	2.1482	5.2411	2.5490	3.4678		1.7495	5.2714	4.6251	2.4792	3.0579	2.5125	6.2386	4.8991	5.4965
H10	2.1280	2.6284	1.0902	4.1276	2.1568	4.9088	3.0788	2.3892	1.7495		4.6251	4.5952	2.5021	2.5079	3.0671	5.9557	4.8710	4.8766
H11	3.2004	2.1284	4.5131	1.0923	5.2411	2.1482	3.4678	2.5490	5.2714	4.6251		1.7495	6.2386	4.8991	5.4965	2.4792	3.0579	2.5125
H12	2.6284	2.1280	4.1276	1.0902	4.9088	2.1568	2.3892	3.0788	4.6251	4.5952	1.7495		5.9557	4.8710	4.8766	2.5021	2.5079	3.0671
H13	3.4608	4.4804	2.1725	5.8413	1.0889	6.9410	3.8437	4.5857	2.4792	2.5021	6.2386	5.9557		1.7640	1.7603	7.8960	6.8934	7.1207
H14	2.7851	3.5467	2.1667	4.7361	1.0885	6.0385	3.1981	3.7228	3.0579	2.5079	4.8991	4.8710	1.7640		1.7596	6.8934	6.2382	6.2444
H15	2.7727	3.9776	2.1713	5.0580	1.0894	6.2956	2.6698	4.4868	2.5125	3.0671	5.4965	4.8766	1.7603	1.7596		7.1207	6.2444	6.7276
H16	4.4804	3.4608	5.8413	2.1725	6.9410	1.0889	4.5857	3.8437	6.2386	5.9557	2.4792	2.5021	7.8960	6.8934	7.1207		1.7640	1.7603
H17	3.5467	2.7851	4.7361	2.1667	6.0385	1.0885	3.7228	3.1981	4.8991	4.8710	3.0579	2.5079	6.8934	6.2382	6.2444	1.7640		1.7596
H18	3.9776	2.7727	5.0580	2.1713	6.2956	1.0894	4.4868	2.6698	5.4965	4.8766	2.5125	3.0671	7.1207	6.2444	6.7276	1.7603	1.7596

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	125.180	C1	C2	H8	118.940
C1	C3	C5	112.370	C1	C3	H9	109.390
C1	C3	H10	109.485	C2	C1	C3	125.180
C2	C1	H7	118.940	C2	C4	C6	112.370
C2	C4	H11	109.390	C2	C4	H12	109.485
C3	C1	H7	115.875	C3	C5	H13	111.150
C3	C5	H14	110.706	C3	C5	H15	111.019
C4	C2	H8	115.875	C4	C6	H16	111.150
C4	C6	H17	110.706	C4	C6	H18	111.019
C5	C3	H9	109.029	C5	C3	H10	109.826
C6	C4	H11	109.029	C6	C4	H12	109.826
H9	C3	H10	106.570	H11	C4	H12	106.570
H13	C5	H14	108.221	H13	C5	H15	107.825
H14	C5	H15	107.786	H16	C6	H17	108.221
H16	C6	H18	107.825	H17	C6	H18	107.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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