CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-40.699002
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 MP2/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
C2	0.000	0.000	0.676
C3	1.245	0.000	-1.532
C4	-1.245	0.000	1.532
C5	1.370	-1.293	-2.364
C6	-1.370	1.293	2.364
H7	-0.959	-0.027	-1.202
H8	0.959	0.027	1.202
H9	1.225	0.865	-2.210
H10	2.125	0.113	-0.886
H11	-1.225	-0.865	2.210
H12	-2.125	-0.113	0.886
H13	2.265	-1.272	-2.996
H14	1.431	-2.164	-1.703
H15	0.497	-1.422	-3.015
H16	-2.265	1.272	2.996
H17	-1.431	2.164	1.703
H18	-0.497	1.422	3.015

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3520	1.5109	2.5346	2.5297	3.5767	1.0944	2.1088	2.1446	2.1387	3.2518	2.6401	3.4827	2.7907	2.7821	4.4978	3.5205	3.9866
C2	1.3520		2.5346	1.5109	3.5767	2.5297	2.1088	1.0944	3.2518	2.6401	2.1446	2.1387	4.4978	3.5205	3.9866	3.4827	2.7907	2.7821
C3	1.5109	2.5346		3.9479	1.5434	4.8671	2.2295	2.7483	1.0990	1.0972	4.5656	4.1496	2.1912	2.1792	2.1868	5.8683	4.7236	5.0724
C4	2.5346	1.5109	3.9479		4.8671	1.5434	2.7483	2.2295	4.5656	4.1496	1.0990	1.0972	5.8683	4.7236	5.0724	2.1912	2.1792	2.1868
C5	2.5297	3.5767	1.5434	4.8671		6.0462	2.8951	3.8246	2.1685	2.1761	5.2760	4.9166	1.0960	1.0952	1.0960	6.9658	6.0289	6.3084
C6	3.5767	2.5297	4.8671	1.5434	6.0462		3.8246	2.8951	5.2760	4.9166	2.1685	2.1761	6.9658	6.0289	6.3084	1.0960	1.0952	1.0960
H7	1.0944	2.1088	2.2295	2.7483	2.8951	3.8246		3.0760	2.5653	3.1041	3.5228	2.3928	3.8945	3.2461	2.7123	4.5836	3.6691	4.4825
H8	2.1088	1.0944	2.7483	2.2295	3.8246	2.8951	3.0760		3.5228	2.3928	2.5653	3.1041	4.5836	3.6691	4.4825	3.8945	3.2461	2.7123
H9	2.1446	3.2518	1.0990	4.5656	2.1685	5.2760	2.5653	3.5228		1.7684	5.3404	4.6651	2.5029	3.0780	2.5310	6.2802	4.9045	5.5293
H10	2.1387	2.6401	1.0972	4.1496	2.1761	4.9166	3.1041	2.3928	1.7684		4.6651	4.6109	2.5276	2.5175	3.0887	5.9739	4.8539	4.8794
H11	3.2518	2.1446	4.5656	1.0990	5.2760	2.1685	3.5228	2.5653	5.3404	4.6651		1.7684	6.2802	4.9045	5.5293	2.5029	3.0780	2.5310
H12	2.6401	2.1387	4.1496	1.0972	4.9166	2.1761	2.3928	3.1041	4.6651	4.6109	1.7684		5.9739	4.8539	4.8794	2.5276	2.5175	3.0887
H13	3.4827	4.4978	2.1912	5.8683	1.0960	6.9658	3.8945	4.5836	2.5029	2.5276	6.2802	5.9739		1.7785	1.7744	7.9304	6.8957	7.1426
H14	2.7907	3.5205	2.1792	4.7236	1.0952	6.0289	3.2461	3.6691	3.0780	2.5175	4.9045	4.8539	1.7785		1.7733	6.8957	6.2078	6.2324
H15	2.7821	3.9866	2.1868	5.0724	1.0960	6.3084	2.7123	4.4825	2.5310	3.0887	5.5293	4.8794	1.7744	1.7733		7.1426	6.2324	6.7408
H16	4.4978	3.4827	5.8683	2.1912	6.9658	1.0960	4.5836	3.8945	6.2802	5.9739	2.5029	2.5276	7.9304	6.8957	7.1426		1.7785	1.7744
H17	3.5205	2.7907	4.7236	2.1792	6.0289	1.0952	3.6691	3.2461	4.9045	4.8539	3.0780	2.5175	6.8957	6.2078	6.2324	1.7785		1.7733
H18	3.9866	2.7821	5.0724	2.1868	6.3084	1.0960	4.4825	2.7123	5.5293	4.8794	2.5310	3.0887	7.1426	6.2324	6.7408	1.7744	1.7733

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	124.488	C1	C2	H8	118.710
C1	C3	C5	111.835	C1	C3	H9	109.508
C1	C3	H10	109.147	C2	C1	C3	124.488
C2	C1	H7	118.710	C2	C4	C6	111.835
C2	C4	H11	109.508	C2	C4	H12	109.147
C3	C1	H7	116.785	C3	C5	H13	111.106
C3	C5	H14	110.200	C3	C5	H15	110.756
C4	C2	H8	116.785	C4	C6	H16	111.106
C4	C6	H17	110.200	C4	C6	H18	110.756
C5	C3	H9	109.141	C5	C3	H10	109.842
C6	C4	H11	109.141	C6	C4	H12	109.842
H9	C3	H10	107.258	H11	C4	H12	107.258
H13	C5	H14	108.524	H13	C5	H15	108.100
H14	C5	H15	108.060	H16	C6	H17	108.524
H16	C6	H18	108.100	H17	C6	H18	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

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