CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-235.512562
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 PBEPBEultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.674
C2	0.000	0.000	0.674
C3	1.223	0.000	-1.550
C4	-1.223	0.000	1.550
C5	1.311	-1.238	-2.458
C6	-1.311	1.238	2.458
H7	-0.974	-0.020	-1.200
H8	0.974	0.020	1.200
H9	1.214	0.912	-2.190
H10	2.134	0.073	-0.917
H11	-1.214	-0.912	2.190
H12	-2.134	-0.073	0.917
H13	2.202	-1.192	-3.117
H14	1.374	-2.169	-1.858
H15	0.416	-1.322	-3.110
H16	-2.202	1.192	3.117
H17	-1.374	2.169	1.858
H18	-0.416	1.322	3.110

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3472	1.5045	2.5374	2.5367	3.6136	1.1076	2.1121	2.1463	2.1486	3.2416	2.6619	3.4985	2.8277	2.8030	4.5430	3.6060	4.0293
C2	1.3472		2.5374	1.5045	3.6136	2.5367	2.1121	1.1076	3.2416	2.6619	2.1463	2.1486	4.5430	3.6060	4.0293	3.4985	2.8277	2.8030
C3	1.5045	2.5374		3.9483	1.5378	4.9005	2.2250	2.7612	1.1144	1.1112	4.5563	4.1659	2.1990	2.1958	2.1988	5.9102	4.8026	5.1132
C4	2.5374	1.5045	3.9483		4.9005	1.5378	2.7612	2.2250	4.5563	4.1659	1.1144	1.1112	5.9102	4.8026	5.1132	2.1990	2.1958	2.1988
C5	2.5367	3.6136	1.5378	4.9005		6.0968	2.8785	3.8833	2.1679	2.1840	5.3003	4.9609	1.1091	1.1093	1.1103	7.0233	6.1193	6.3669
C6	3.6136	2.5367	4.9005	1.5378	6.0968		3.8833	2.8785	5.3003	4.9609	2.1679	2.1840	7.0233	6.1193	6.3669	1.1091	1.1093	1.1103
H7	1.1076	2.1121	2.2250	2.7612	2.8785	3.8833		3.0921	2.5764	3.1220	3.5142	2.4142	3.8902	3.2503	2.6971	4.6495	3.7825	4.5487
H8	2.1121	1.1076	2.7612	2.2250	3.8833	2.8785	3.0921		3.5142	2.4142	2.5764	3.1220	4.6495	3.7825	4.5487	3.8902	3.2503	2.6971
H9	2.1463	3.2416	1.1144	4.5563	2.1679	5.3003	2.5764	3.5142		1.7808	5.3306	4.6724	2.5016	3.1022	2.5442	6.3183	4.9674	5.5605
H10	2.1486	2.6619	1.1112	4.1659	2.1840	4.9609	3.1220	2.4142	1.7808		4.6724	4.6465	2.5391	2.5471	3.1155	6.0265	4.9395	4.9268
H11	3.2416	2.1463	4.5563	1.1144	5.3003	2.1679	3.5142	2.5764	5.3306	4.6724		1.7808	6.3183	4.9674	5.5605	2.5016	3.1022	2.5442
H12	2.6619	2.1486	4.1659	1.1112	4.9609	2.1840	2.4142	3.1220	4.6724	4.6465	1.7808		6.0265	4.9395	4.9268	2.5391	2.5471	3.1155
H13	3.4985	4.5430	2.1990	5.9102	1.1091	7.0233	3.8902	4.6495	2.5016	2.5391	6.3183	6.0265		1.7955	1.7904	7.9964	6.9885	7.2077
H14	2.8277	3.6060	2.1958	4.8026	1.1093	6.1193	3.2503	3.7825	3.1022	2.5471	4.9674	4.9395	1.7955		1.7888	6.9885	6.3390	6.3306
H15	2.8030	4.0293	2.1988	5.1132	1.1103	6.3669	2.6971	4.5487	2.5442	3.1155	5.5605	4.9268	1.7904	1.7888		7.2077	6.3306	6.8096
H16	4.5430	3.4985	5.9102	2.1990	7.0233	1.1091	4.6495	3.8902	6.3183	6.0265	2.5016	2.5391	7.9964	6.9885	7.2077		1.7955	1.7904
H17	3.6060	2.8277	4.8026	2.1958	6.1193	1.1093	3.7825	3.2503	4.9674	4.9395	3.1022	2.5471	6.9885	6.3390	6.3306	1.7955		1.7888
H18	4.0293	2.8030	5.1132	2.1988	6.3669	1.1103	4.5487	2.6971	5.5605	4.9268	2.5442	3.1155	7.2077	6.3306	6.8096	1.7904	1.7888

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	125.605	C1	C2	H8	118.398
C1	C3	C5	112.980	C1	C3	H9	109.171
C1	C3	H10	109.538	C2	C1	C3	125.605
C2	C1	H7	118.398	C2	C4	C6	112.980
C2	C4	H11	109.171	C2	C4	H12	109.538
C3	C1	H7	115.987	C3	C5	H13	111.333
C3	C5	H14	111.061	C3	C5	H15	111.239
C4	C2	H8	115.987	C4	C6	H16	111.333
C4	C6	H17	111.061	C4	C6	H18	111.239
C5	C3	H9	108.600	C5	C3	H10	110.031
C6	C4	H11	108.600	C6	C4	H12	110.031
H9	C3	H10	106.292	H11	C4	H12	106.292
H13	C5	H14	108.071	H13	C5	H15	107.555
H14	C5	H15	107.402	H16	C6	H17	108.071
H16	C6	H18	107.555	H17	C6	H18	107.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

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