CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-233.391488
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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.664
C2	0.000	0.000	0.664
C3	1.243	0.000	-1.531
C4	-1.243	0.000	1.531
C5	1.352	-1.305	-2.362
C6	-1.352	1.305	2.362
H7	-0.945	-0.026	-1.201
H8	0.945	0.026	1.201
H9	1.219	0.858	-2.210
H10	2.127	0.107	-0.898
H11	-1.219	-0.858	2.210
H12	-2.127	-0.107	0.898
H13	2.241	-1.291	-2.995
H14	1.411	-2.166	-1.695
H15	0.475	-1.424	-3.000
H16	-2.241	1.291	2.995
H17	-1.411	2.166	1.695
H18	-0.475	1.424	3.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3285	1.5157	2.5231	2.5325	3.5621	1.0869	2.0908	2.1473	2.1430	3.2376	2.6418	3.4814	2.7830	2.7770	4.4809	3.4998	3.9602
C2	1.3285		2.5231	1.5157	3.5621	2.5325	2.0908	1.0869	3.2376	2.6418	2.1473	2.1430	4.4809	3.4998	3.9602	3.4814	2.7830	2.7770
C3	1.5157	2.5231		3.9448	1.5509	4.8575	2.2132	2.7482	1.0938	1.0927	4.5601	4.1564	2.1918	2.1789	2.1858	5.8560	4.7058	5.0513
C4	2.5231	1.5157	3.9448		4.8575	1.5509	2.7482	2.2132	4.5601	4.1564	1.0938	1.0927	5.8560	4.7058	5.0513	2.1918	2.1789	2.1858
C5	2.5325	3.5621	1.5509	4.8575		6.0365	2.8743	3.8247	2.1722	2.1763	5.2642	4.9165	1.0914	1.0906	1.0917	6.9530	6.0118	6.2881
C6	3.5621	2.5325	4.8575	1.5509	6.0365		3.8247	2.8743	5.2642	4.9165	2.1722	2.1763	6.9530	6.0118	6.2881	1.0914	1.0906	1.0917
H7	1.0869	2.0908	2.2132	2.7482	2.8743	3.8247		3.0563	2.5462	3.0902	3.5210	2.4104	3.8689	3.2209	2.6852	4.5845	3.6616	4.4691
H8	2.0908	1.0869	2.7482	2.2132	3.8247	2.8743	3.0563		3.5210	2.4104	2.5462	3.0902	4.5845	3.6616	4.4691	3.8689	3.2209	2.6852
H9	2.1473	3.2376	1.0938	4.5601	2.1722	5.2642	2.5462	3.5210		1.7633	5.3311	4.6680	2.5050	3.0733	2.5273	6.2651	4.8863	5.5078
H10	2.1430	2.6418	1.0927	4.1564	2.1763	4.9165	3.0902	2.4104	1.7633		4.6680	4.6236	2.5224	2.5128	3.0813	5.9701	4.8462	4.8690
H11	3.2376	2.1473	4.5601	1.0938	5.2642	2.1722	3.5210	2.5462	5.3311	4.6680		1.7633	6.2651	4.8863	5.5078	2.5050	3.0733	2.5273
H12	2.6418	2.1430	4.1564	1.0927	4.9165	2.1763	2.4104	3.0902	4.6680	4.6236	1.7633		5.9701	4.8462	4.8690	2.5224	2.5128	3.0813
H13	3.4814	4.4809	2.1918	5.8560	1.0914	6.9530	3.8689	4.5845	2.5050	2.5224	6.2651	5.9701		1.7739	1.7711	7.9141	6.8761	7.1198
H14	2.7830	3.4998	2.1789	4.7058	1.0906	6.0118	3.2209	3.6616	3.0733	2.5128	4.8863	4.8462	1.7739		1.7693	6.8761	6.1824	6.2043
H15	2.7770	3.9602	2.1858	5.0513	1.0917	6.2881	2.6852	4.4691	2.5273	3.0813	5.5078	4.8690	1.7711	1.7693		7.1198	6.2043	6.7101
H16	4.4809	3.4814	5.8560	2.1918	6.9530	1.0914	4.5845	3.8689	6.2651	5.9701	2.5050	2.5224	7.9141	6.8761	7.1198		1.7739	1.7711
H17	3.4998	2.7830	4.7058	2.1789	6.0118	1.0906	3.6616	3.2209	4.8863	4.8462	3.0733	2.5128	6.8761	6.1824	6.2043	1.7739		1.7693
H18	3.9602	2.7770	5.0513	2.1858	6.2881	1.0917	4.4691	2.6852	5.5078	4.8690	2.5273	3.0813	7.1198	6.2043	6.7101	1.7711	1.7693

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	124.894	C1	C2	H8	119.569
C1	C3	C5	111.344	C1	C3	H9	109.687
C1	C3	H10	109.411	C2	C1	C3	124.894
C2	C1	H7	119.569	C2	C4	C6	111.344
C2	C4	H11	109.687	C2	C4	H12	109.411
C3	C1	H7	115.519	C3	C5	H13	110.899
C3	C5	H14	109.924	C3	C5	H15	110.407
C4	C2	H8	115.519	C4	C6	H16	110.899
C4	C6	H17	109.924	C4	C6	H18	110.407
C5	C3	H9	109.220	C5	C3	H10	109.602
C6	C4	H11	109.220	C6	C4	H12	109.602
H9	C3	H10	107.495	H11	C4	H12	107.495
H13	C5	H14	108.774	H13	C5	H15	108.441
H14	C5	H15	108.331	H16	C6	H17	108.774
H16	C6	H18	108.441	H17	C6	H18	108.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

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