CCCBDB calculation results Page

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

Energy calculated at B2PLYP/3-21G

	hartrees
Energy at 0K	-234.175676
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 B2PLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G

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	1.242	0.000	-1.533
C4	-1.242	0.000	1.533
C5	1.355	-1.308	-2.360
C6	-1.355	1.308	2.360
H7	-0.949	-0.030	-1.203
H8	0.949	0.030	1.203
H9	1.216	0.855	-2.219
H10	2.128	0.112	-0.900
H11	-1.216	-0.855	2.219
H12	-2.128	-0.112	0.900
H13	2.243	-1.290	-2.998
H14	1.420	-2.169	-1.690
H15	0.474	-1.434	-2.997
H16	-2.243	1.290	2.998
H17	-1.420	2.169	1.690
H18	-0.474	1.434	2.997

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3362	1.5131	2.5271	2.5314	3.5658	1.0895	2.0979	2.1483	2.1437	3.2475	2.6458	3.4819	2.7865	2.7757	4.4874	3.5045	3.9640
C2	1.3362		2.5271	1.5131	3.5658	2.5314	2.0979	1.0895	3.2475	2.6458	2.1483	2.1437	4.4874	3.5045	3.9640	3.4819	2.7865	2.7757
C3	1.5131	2.5271		3.9453	1.5515	4.8585	2.2154	2.7514	1.0969	1.0953	4.5660	4.1576	2.1940	2.1819	2.1883	5.8598	4.7090	5.0516
C4	2.5271	1.5131	3.9453		4.8585	1.5515	2.7514	2.2154	4.5660	4.1576	1.0969	1.0953	5.8598	4.7090	5.0516	2.1940	2.1819	2.1883
C5	2.5314	3.5658	1.5515	4.8585		6.0382	2.8772	3.8271	2.1721	2.1787	5.2707	4.9179	1.0939	1.0930	1.0942	6.9571	6.0157	6.2895
C6	3.5658	2.5314	4.8585	1.5515	6.0382		3.8271	2.8772	5.2707	4.9179	2.1721	2.1787	6.9571	6.0157	6.2895	1.0939	1.0930	1.0942
H7	1.0895	2.0979	2.2154	2.7514	2.8772	3.8271		3.0645	2.5500	3.0953	3.5301	2.4120	3.8728	3.2285	2.6860	4.5897	3.6641	4.4728
H8	2.0979	1.0895	2.7514	2.2154	3.8271	2.8772	3.0645		3.5301	2.4120	2.5500	3.0953	4.5897	3.6641	4.4728	3.8728	3.2285	2.6860
H9	2.1483	3.2475	1.0969	4.5660	2.1721	5.2707	2.5500	3.5301		1.7682	5.3421	4.6739	2.5028	3.0770	2.5289	6.2748	4.8943	5.5135
H10	2.1437	2.6458	1.0953	4.1576	2.1787	4.9179	3.0953	2.4120	1.7682		4.6739	4.6266	2.5264	2.5159	3.0863	5.9739	4.8504	4.8685
H11	3.2475	2.1483	4.5660	1.0969	5.2707	2.1721	3.5301	2.5500	5.3421	4.6739		1.7682	6.2748	4.8943	5.5135	2.5028	3.0770	2.5289
H12	2.6458	2.1437	4.1576	1.0953	4.9179	2.1787	2.4120	3.0953	4.6739	4.6266	1.7682		5.9739	4.8504	4.8685	2.5264	2.5159	3.0863
H13	3.4819	4.4874	2.1940	5.8598	1.0939	6.9571	3.8728	4.5897	2.5028	2.5264	6.2748	5.9739		1.7781	1.7747	7.9206	6.8818	7.1234
H14	2.7865	3.5045	2.1819	4.7090	1.0930	6.0157	3.2285	3.6641	3.0770	2.5159	4.8943	4.8504	1.7781		1.7728	6.8818	6.1892	6.2077
H15	2.7757	3.9640	2.1883	5.0516	1.0942	6.2895	2.6860	4.4728	2.5289	3.0863	5.5135	4.8685	1.7747	1.7728		7.1234	6.2077	6.7119
H16	4.4874	3.4819	5.8598	2.1940	6.9571	1.0939	4.5897	3.8728	6.2748	5.9739	2.5028	2.5264	7.9206	6.8818	7.1234		1.7781	1.7747
H17	3.5045	2.7865	4.7090	2.1819	6.0157	1.0930	3.6641	3.2285	4.8943	4.8504	3.0770	2.5159	6.8818	6.1892	6.2077	1.7781		1.7728
H18	3.9640	2.7757	5.0516	2.1883	6.2895	1.0942	4.4728	2.6860	5.5135	4.8685	2.5289	3.0863	7.1234	6.2077	6.7119	1.7747	1.7728

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	124.860	C1	C2	H8	119.383
C1	C3	C5	111.377	C1	C3	H9	109.768
C1	C3	H10	109.501	C2	C1	C3	124.860
C2	C1	H7	119.383	C2	C4	C6	111.377
C2	C4	H11	109.768	C2	C4	H12	109.501
C3	C1	H7	115.734	C3	C5	H13	110.884
C3	C5	H14	109.986	C3	C5	H15	110.415
C4	C2	H8	115.734	C4	C6	H16	110.884
C4	C6	H17	109.986	C4	C6	H18	110.415
C5	C3	H9	108.991	C5	C3	H10	109.598
C6	C4	H11	108.991	C6	C4	H12	109.598
H9	C3	H10	107.523	H11	C4	H12	107.523
H13	C5	H14	108.792	H13	C5	H15	108.400
H14	C5	H15	108.298	H16	C6	H17	108.792
H16	C6	H18	108.400	H17	C6	H18	108.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/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: B2PLYP/3-21G

States and conformations

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