CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.529382
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/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-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	1.224	0.000	-1.548
C4	-1.224	0.000	1.548
C5	1.304	-1.234	-2.465
C6	-1.304	1.234	2.465
H7	-0.972	-0.017	-1.200
H8	0.972	0.017	1.200
H9	1.221	0.913	-2.182
H10	2.130	0.059	-0.913
H11	-1.221	-0.913	2.182
H12	-2.130	-0.059	0.913
H13	2.196	-1.190	-3.117
H14	1.357	-2.164	-1.869
H15	0.412	-1.304	-3.117
H16	-2.196	1.190	3.117
H17	-1.357	2.164	1.869
H18	-0.412	1.304	3.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3473	1.5045	2.5369	2.5358	3.6154	1.1054	2.1107	2.1448	2.1447	3.2372	2.6573	3.4940	2.8205	2.7994	4.5395	3.6043	4.0293
C2	1.3473		2.5369	1.5045	3.6154	2.5358	2.1107	1.1054	3.2372	2.6573	2.1448	2.1447	4.5395	3.6043	4.0293	3.4940	2.8205	2.7994
C3	1.5045	2.5369		3.9476	1.5390	4.9007	2.2238	2.7597	1.1111	1.1081	4.5530	4.1614	2.1956	2.1920	2.1951	5.9058	4.7985	5.1125
C4	2.5369	1.5045	3.9476		4.9007	1.5390	2.7597	2.2238	4.5530	4.1614	1.1111	1.1081	5.9058	4.7985	5.1125	2.1956	2.1920	2.1951
C5	2.5358	3.6154	1.5390	4.9007		6.0981	2.8739	3.8864	2.1667	2.1818	5.2982	4.9585	1.1062	1.1061	1.1070	7.0198	6.1163	6.3665
C6	3.6154	2.5358	4.9007	1.5390	6.0981		3.8864	2.8739	5.2982	4.9585	2.1667	2.1818	7.0198	6.1163	6.3665	1.1062	1.1061	1.1070
H7	1.1054	2.1107	2.2238	2.7597	2.8739	3.8864		3.0885	2.5771	3.1166	3.5072	2.4103	3.8842	3.2377	2.6914	4.6465	3.7848	4.5486
H8	2.1107	1.1054	2.7597	2.2238	3.8864	2.8739	3.0885		3.5072	2.4103	2.5771	3.1166	4.6465	3.7848	4.5486	3.8842	3.2377	2.6914
H9	2.1448	3.2372	1.1111	4.5530	2.1667	5.2982	2.5771	3.5072		1.7790	5.3239	4.6648	2.4988	3.0959	2.5379	6.3115	4.9625	5.5584
H10	2.1447	2.6573	1.1081	4.1614	2.1818	4.9585	3.1166	2.4103	1.7790		4.6648	4.6375	2.5334	2.5401	3.1085	6.0201	4.9335	4.9249
H11	3.2372	2.1448	4.5530	1.1111	5.2982	2.1667	3.5072	2.5771	5.3239	4.6648		1.7790	6.3115	4.9625	5.5584	2.4988	3.0959	2.5379
H12	2.6573	2.1447	4.1614	1.1081	4.9585	2.1818	2.4103	3.1166	4.6648	4.6375	1.7790		6.0201	4.9335	4.9249	2.5334	2.5401	3.1085
H13	3.4940	4.5395	2.1956	5.9058	1.1062	7.0198	3.8842	4.6465	2.4988	2.5334	6.3115	6.0201		1.7920	1.7879	7.9884	6.9810	7.2024
H14	2.8205	3.6043	2.1920	4.7985	1.1061	6.1163	3.2377	3.7848	3.0959	2.5401	4.9625	4.9335	1.7920		1.7866	6.9810	6.3306	6.3254
H15	2.7994	4.0293	2.1951	5.1125	1.1070	6.3665	2.6914	4.5486	2.5379	3.1085	5.5584	4.9249	1.7879	1.7866		7.2024	6.3254	6.8065
H16	4.5395	3.4940	5.9058	2.1956	7.0198	1.1062	4.6465	3.8842	6.3115	6.0201	2.4988	2.5334	7.9884	6.9810	7.2024		1.7920	1.7879
H17	3.6043	2.8205	4.7985	2.1920	6.1163	1.1061	3.7848	3.2377	4.9625	4.9335	3.0959	2.5401	6.9810	6.3306	6.3254	1.7920		1.7866
H18	4.0293	2.7994	5.1125	2.1951	6.3665	1.1070	4.5486	2.6914	5.5584	4.9249	2.5379	3.1085	7.2024	6.3254	6.8065	1.7879	1.7866

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	125.545	C1	C2	H8	118.423
C1	C3	C5	112.844	C1	C3	H9	109.243
C1	C3	H10	109.412	C2	C1	C3	125.545
C2	C1	H7	118.423	C2	C4	C6	112.844
C2	C4	H11	109.243	C2	C4	H12	109.412
C3	C1	H7	116.025	C3	C5	H13	111.146
C3	C5	H14	110.869	C3	C5	H15	111.061
C4	C2	H8	116.025	C4	C6	H16	111.146
C4	C6	H17	110.869	C4	C6	H18	111.061
C5	C3	H9	108.615	C5	C3	H10	109.951
C6	C4	H11	108.615	C6	C4	H12	109.951
H9	C3	H10	106.576	H11	C4	H12	106.576
H13	C5	H14	108.195	H13	C5	H15	107.765
H14	C5	H15	107.659	H16	C6	H17	108.195
H16	C6	H18	107.765	H17	C6	H18	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBEultrafine/aug-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/aug-cc-pVDZ

States and conformations

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