CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.767372
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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G*

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	1.222	0.000	-1.539
C4	-1.222	0.000	1.539
C5	1.303	-1.231	-2.449
C6	-1.303	1.231	2.449
H7	-0.959	-0.016	-1.193
H8	0.959	0.016	1.193
H9	1.223	0.904	-2.167
H10	2.122	0.059	-0.912
H11	-1.223	-0.904	2.167
H12	-2.122	-0.059	0.912
H13	2.187	-1.189	-3.095
H14	1.356	-2.152	-1.857
H15	0.420	-1.303	-3.096
H16	-2.187	1.189	3.095
H17	-1.356	2.152	1.857
H18	-0.420	1.303	3.096

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3354	1.5010	2.5224	2.5269	3.5952	1.0935	2.0931	2.1353	2.1363	3.2168	2.6457	3.4769	2.8080	2.7876	4.5117	3.5841	4.0049
C2	1.3354		2.5224	1.5010	3.5952	2.5269	2.0931	1.0935	3.2168	2.6457	2.1353	2.1363	4.5117	3.5841	4.0049	3.4769	2.8080	2.7876
C3	1.5010	2.5224		3.9304	1.5331	4.8778	2.2087	2.7441	1.1006	1.0976	4.5308	4.1462	2.1831	2.1794	2.1832	5.8745	4.7763	5.0868
C4	2.5224	1.5010	3.9304		4.8778	1.5331	2.7441	2.2087	4.5308	4.1462	1.1006	1.0976	5.8745	4.7763	5.0868	2.1831	2.1794	2.1832
C5	2.5269	3.5952	1.5331	4.8778		6.0695	2.8585	3.8643	2.1547	2.1670	5.2719	4.9392	1.0961	1.0956	1.0967	6.9835	6.0875	6.3352
C6	3.5952	2.5269	4.8778	1.5331	6.0695		3.8643	2.8585	5.2719	4.9392	2.1547	2.1670	6.9835	6.0875	6.3352	1.0961	1.0956	1.0967
H7	1.0935	2.0931	2.2087	2.7441	2.8585	3.8643		3.0611	2.5601	3.0942	3.4852	2.4048	3.8591	3.2196	2.6800	4.6200	3.7627	4.5190
H8	2.0931	1.0935	2.7441	2.2087	3.8643	2.8585	3.0611		3.4852	2.4048	2.5601	3.0942	4.6200	3.7627	4.5190	3.8591	3.2196	2.6800
H9	2.1353	3.2168	1.1006	4.5308	2.1547	5.2719	2.5601	3.4852		1.7600	5.2945	4.6466	2.4837	3.0740	2.5252	6.2769	4.9402	5.5279
H10	2.1363	2.6457	1.0976	4.1462	2.1670	4.9392	3.0942	2.4048	1.7600		4.6466	4.6200	2.5153	2.5230	3.0852	5.9914	4.9138	4.9063
H11	3.2168	2.1353	4.5308	1.1006	5.2719	2.1547	3.4852	2.5601	5.2945	4.6466		1.7600	6.2769	4.9402	5.5279	2.4837	3.0740	2.5252
H12	2.6457	2.1363	4.1462	1.0976	4.9392	2.1670	2.4048	3.0942	4.6466	4.6200	1.7600		5.9914	4.9138	4.9063	2.5153	2.5230	3.0852
H13	3.4769	4.5117	2.1831	5.8745	1.0961	6.9835	3.8591	4.6200	2.4837	2.5153	6.2769	5.9914		1.7748	1.7705	7.9438	6.9456	7.1649
H14	2.8080	3.5841	2.1794	4.7763	1.0956	6.0875	3.2196	3.7627	3.0740	2.5230	4.9402	4.9138	1.7748		1.7692	6.9456	6.2990	6.2950
H15	2.7876	4.0049	2.1832	5.0868	1.0967	6.3352	2.6800	4.5190	2.5252	3.0852	5.5279	4.9063	1.7705	1.7692		7.1649	6.2950	6.7703
H16	4.5117	3.4769	5.8745	2.1831	6.9835	1.0961	4.6200	3.8591	6.2769	5.9914	2.4837	2.5153	7.9438	6.9456	7.1649		1.7748	1.7705
H17	3.5841	2.8080	4.7763	2.1794	6.0875	1.0956	3.7627	3.2196	4.9402	4.9138	3.0740	2.5230	6.9456	6.2990	6.2950	1.7748		1.7692
H18	4.0049	2.7876	5.0868	2.1832	6.3352	1.0967	4.5190	2.6800	5.5279	4.9063	2.5252	3.0852	7.1649	6.2950	6.7703	1.7705	1.7692

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	125.475	C1	C2	H8	118.693
C1	C3	C5	112.781	C1	C3	H9	109.361
C1	C3	H10	109.619	C2	C1	C3	125.475
C2	C1	H7	118.693	C2	C4	C6	112.781
C2	C4	H11	109.361	C2	C4	H12	109.619
C3	C1	H7	115.827	C3	C5	H13	111.180
C3	C5	H14	110.910	C3	C5	H15	111.153
C4	C2	H8	115.827	C4	C6	H16	111.180
C4	C6	H17	110.910	C4	C6	H18	111.153
C5	C3	H9	108.681	C5	C3	H10	109.813
C6	C4	H11	108.681	C6	C4	H12	109.813
H9	C3	H10	106.377	H11	C4	H12	106.377
H13	C5	H14	108.146	H13	C5	H15	107.690
H14	C5	H15	107.608	H16	C6	H17	108.146
H16	C6	H18	107.690	H17	C6	H18	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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