CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-235.118030
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 QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
C2	0.000	0.000	0.670
C3	1.235	0.000	-1.536
C4	-1.235	0.000	1.536
C5	1.334	-1.260	-2.408
C6	-1.334	1.260	2.408
H7	-0.959	-0.019	-1.199
H8	0.959	0.019	1.199
H9	1.224	0.889	-2.185
H10	2.126	0.086	-0.900
H11	-1.224	-0.889	2.185
H12	-2.126	-0.086	0.900
H13	2.225	-1.232	-3.048
H14	1.389	-2.159	-1.783
H15	0.456	-1.357	-3.060
H16	-2.225	1.232	3.048
H17	-1.389	2.159	1.783
H18	-0.456	1.357	3.060

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3405	1.5080	2.5283	2.5274	3.5840	1.0951	2.1006	2.1404	2.1398	3.2309	2.6440	3.4812	2.7980	2.7860	4.5044	3.5511	3.9958
C2	1.3405		2.5283	1.5080	3.5840	2.5274	2.1006	1.0951	3.2309	2.6440	2.1404	2.1398	4.5044	3.5511	3.9958	3.4812	2.7980	2.7860
C3	1.5080	2.5283		3.9415	1.5357	4.8727	2.2197	2.7485	1.1005	1.0984	4.5473	4.1512	2.1869	2.1787	2.1842	5.8732	4.7499	5.0820
C4	2.5283	1.5080	3.9415		4.8727	1.5357	2.7485	2.2197	4.5473	4.1512	1.1005	1.0984	5.8732	4.7499	5.0820	2.1869	2.1787	2.1842
C5	2.5274	3.5840	1.5357	4.8727		6.0554	2.8742	3.8453	2.1633	2.1716	5.2703	4.9284	1.0968	1.0964	1.0973	6.9743	6.0558	6.3213
C6	3.5840	2.5274	4.8727	1.5357	6.0554		3.8453	2.8742	5.2703	4.9284	2.1633	2.1716	6.9743	6.0558	6.3213	1.0968	1.0964	1.0973
H7	1.0951	2.1006	2.2197	2.7485	2.8742	3.8453		3.0703	2.5617	3.1011	3.5032	2.4016	3.8764	3.2300	2.6944	4.6039	3.7176	4.5036
H8	2.1006	1.0951	2.7485	2.2197	3.8453	2.8742	3.0703		3.5032	2.4016	2.5617	3.1011	4.6039	3.7176	4.5036	3.8764	3.2300	2.6944
H9	2.1404	3.2309	1.1005	4.5473	2.1633	5.2703	2.5617	3.5032		1.7633	5.3144	4.6566	2.4989	3.0787	2.5301	6.2759	4.9177	5.5272
H10	2.1398	2.6440	1.0984	4.1512	2.1716	4.9284	3.1011	2.4016	1.7633		4.6566	4.6198	2.5221	2.5231	3.0884	5.9850	4.8832	4.8951
H11	3.2309	2.1404	4.5473	1.1005	5.2703	2.1633	3.5032	2.5617	5.3144	4.6566		1.7633	6.2759	4.9177	5.5272	2.4989	3.0787	2.5301
H12	2.6440	2.1398	4.1512	1.0984	4.9284	2.1716	2.4016	3.1011	4.6566	4.6198	1.7633		5.9850	4.8832	4.8951	2.5221	2.5231	3.0884
H13	3.4812	4.5044	2.1869	5.8732	1.0968	6.9743	3.8764	4.6039	2.4989	2.5221	6.2759	5.9850		1.7768	1.7729	7.9385	6.9205	7.1551
H14	2.7980	3.5511	2.1787	4.7499	1.0964	6.0558	3.2300	3.7176	3.0787	2.5231	4.9177	4.8832	1.7768		1.7724	6.9205	6.2515	6.2633
H15	2.7860	3.9958	2.1842	5.0820	1.0973	6.3213	2.6944	4.5036	2.5301	3.0884	5.5272	4.8951	1.7729	1.7724		7.1551	6.2633	6.7572
H16	4.5044	3.4812	5.8732	2.1869	6.9743	1.0968	4.6039	3.8764	6.2759	5.9850	2.4989	2.5221	7.9385	6.9205	7.1551		1.7768	1.7729
H17	3.5511	2.7980	4.7499	2.1787	6.0558	1.0964	3.7176	3.2300	4.9177	4.8832	3.0787	2.5231	6.9205	6.2515	6.2633	1.7768		1.7724
H18	3.9958	2.7860	5.0820	2.1842	6.3213	1.0973	4.5036	2.6944	5.5272	4.8951	2.5301	3.0884	7.1551	6.2633	6.7572	1.7729	1.7724

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	125.038	C1	C2	H8	118.840
C1	C3	C5	112.274	C1	C3	H9	109.291
C1	C3	H10	109.364	C2	C1	C3	125.038
C2	C1	H7	118.840	C2	C4	C6	112.274
C2	C4	H11	109.291	C2	C4	H12	109.364
C3	C1	H7	116.112	C3	C5	H13	111.256
C3	C5	H14	110.627	C3	C5	H15	111.011
C4	C2	H8	116.112	C4	C6	H16	111.256
C4	C6	H17	110.627	C4	C6	H18	111.011
C5	C3	H9	109.180	C5	C3	H10	109.946
C6	C4	H11	109.180	C6	C4	H12	109.946
H9	C3	H10	106.622	H11	C4	H12	106.622
H13	C5	H14	108.221	H13	C5	H15	107.800
H14	C5	H15	107.789	H16	C6	H17	108.221
H16	C6	H18	107.800	H17	C6	H18	107.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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