CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-235.853954
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 B3LYP/6-31G*

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.226	0.000	-1.542
C4	-1.226	0.000	1.542
C5	1.308	-1.236	-2.454
C6	-1.308	1.236	2.454
H7	-0.958	-0.015	-1.194
H8	0.958	0.015	1.194
H9	1.224	0.902	-2.172
H10	2.125	0.060	-0.916
H11	-1.224	-0.902	2.172
H12	-2.125	-0.060	0.916
H13	2.192	-1.192	-3.101
H14	1.364	-2.156	-1.861
H15	0.424	-1.311	-3.099
H16	-2.192	1.192	3.101
H17	-1.364	2.156	1.861
H18	-0.424	1.311	3.099

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3355	1.5057	2.5270	2.5355	3.6031	1.0931	2.0940	2.1394	2.1406	3.2217	2.6511	3.4848	2.8167	2.7947	4.5195	3.5923	4.0111
C2	1.3355		2.5270	1.5057	3.6031	2.5355	2.0940	1.0931	3.2217	2.6511	2.1394	2.1406	4.5195	3.5923	4.0111	3.4848	2.8167	2.7947
C3	1.5057	2.5270		3.9398	1.5384	4.8902	2.2113	2.7493	1.1005	1.0975	4.5403	4.1563	2.1871	2.1840	2.1876	5.8869	4.7893	5.0973
C4	2.5270	1.5057	3.9398		4.8902	1.5384	2.7493	2.2113	4.5403	4.1563	1.1005	1.0975	5.8869	4.7893	5.0973	2.1871	2.1840	2.1876
C5	2.5355	3.6031	1.5384	4.8902		6.0860	2.8657	3.8724	2.1584	2.1709	5.2844	4.9523	1.0962	1.0957	1.0968	6.9997	6.1046	6.3501
C6	3.6031	2.5355	4.8902	1.5384	6.0860		3.8724	2.8657	5.2844	4.9523	2.1584	2.1709	6.9997	6.1046	6.3501	1.0962	1.0957	1.0968
H7	1.0931	2.0940	2.2113	2.7493	2.8657	3.8724		3.0620	2.5612	3.0967	3.4918	2.4119	3.8652	3.2284	2.6868	4.6289	3.7699	4.5251
H8	2.0940	1.0931	2.7493	2.2113	3.8724	2.8657	3.0620		3.4918	2.4119	2.5612	3.0967	4.6289	3.7699	4.5251	3.8652	3.2284	2.6868
H9	2.1394	3.2217	1.1005	4.5403	2.1584	5.2844	2.5612	3.4918		1.7608	5.3037	4.6564	2.4864	3.0772	2.5288	6.2897	4.9540	5.5386
H10	2.1406	2.6511	1.0975	4.1563	2.1709	4.9523	3.0967	2.4119	1.7608		4.6564	4.6300	2.5190	2.5263	3.0884	6.0043	4.9278	4.9181
H11	3.2217	2.1394	4.5403	1.1005	5.2844	2.1584	3.4918	2.5612	5.3037	4.6564		1.7608	6.2897	4.9540	5.5386	2.4864	3.0772	2.5288
H12	2.6511	2.1406	4.1563	1.0975	4.9523	2.1709	2.4119	3.0967	4.6564	4.6300	1.7608		6.0043	4.9278	4.9181	2.5190	2.5263	3.0884
H13	3.4848	4.5195	2.1871	5.8869	1.0962	6.9997	3.8652	4.6289	2.4864	2.5190	6.2897	6.0043		1.7752	1.7711	7.9597	6.9623	7.1797
H14	2.8167	3.5923	2.1840	4.7893	1.0957	6.1046	3.2284	3.7699	3.0772	2.5263	4.9540	4.9278	1.7752		1.7698	6.9623	6.3161	6.3105
H15	2.7947	4.0111	2.1876	5.0973	1.0968	6.3501	2.6868	4.5251	2.5288	3.0884	5.5386	4.9181	1.7711	1.7698		7.1797	6.3105	6.7834
H16	4.5195	3.4848	5.8869	2.1871	6.9997	1.0962	4.6289	3.8652	6.2897	6.0043	2.4864	2.5190	7.9597	6.9623	7.1797		1.7752	1.7711
H17	3.5923	2.8167	4.7893	2.1840	6.1046	1.0957	3.7699	3.2284	4.9540	4.9278	3.0772	2.5263	6.9623	6.3161	6.3105	1.7752		1.7698
H18	4.0111	2.7947	5.0973	2.1876	6.3501	1.0968	4.5251	2.6868	5.5386	4.9181	2.5288	3.0884	7.1797	6.3105	6.7834	1.7711	1.7698

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	125.491	C1	C2	H8	118.794
C1	C3	C5	112.799	C1	C3	H9	109.359
C1	C3	H10	109.633	C2	C1	C3	125.491
C2	C1	H7	118.794	C2	C4	C6	112.799
C2	C4	H11	109.359	C2	C4	H12	109.633
C3	C1	H7	115.710	C3	C5	H13	111.122
C3	C5	H14	110.902	C3	C5	H15	111.121
C4	C2	H8	115.710	C4	C6	H16	111.122
C4	C6	H17	110.902	C4	C6	H18	111.121
C5	C3	H9	108.620	C5	C3	H10	109.759
C6	C4	H11	108.620	C6	C4	H12	109.759
H9	C3	H10	106.466	H11	C4	H12	106.466
H13	C5	H14	108.174	H13	C5	H15	107.731
H14	C5	H15	107.642	H16	C6	H17	108.174
H16	C6	H18	107.731	H17	C6	H18	107.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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