CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.529377
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 PBEPBE/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/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	1.302	-1.232	-2.467
C6	-1.302	1.232	2.467
H7	-0.972	-0.018	-1.200
H8	0.972	0.018	1.200
H9	1.223	0.914	-2.180
H10	2.131	0.056	-0.913
H11	-1.223	-0.914	2.180
H12	-2.131	-0.056	0.913
H13	2.194	-1.188	-3.120
H14	1.355	-2.164	-1.873
H15	0.410	-1.299	-3.119
H16	-2.194	1.188	3.120
H17	-1.355	2.164	1.873
H18	-0.410	1.299	3.119

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	1.5046	2.5368	2.5357	3.6162	1.1054	2.1109	2.1448	2.1448	3.2365	2.6573	3.4941	2.8205	2.7990	4.5403	3.6058	4.0296
C2	1.3473		2.5368	1.5046	3.6162	2.5357	2.1109	1.1054	3.2365	2.6573	2.1448	2.1448	4.5403	3.6058	4.0296	3.4941	2.8205	2.7990
C3	1.5046	2.5368		3.9476	1.5391	4.9012	2.2235	2.7601	1.1111	1.1080	4.5524	4.1614	2.1958	2.1920	2.1951	5.9064	4.7996	5.1125
C4	2.5368	1.5046	3.9476		4.9012	1.5391	2.7601	2.2235	4.5524	4.1614	1.1111	1.1080	5.9064	4.7996	5.1125	2.1958	2.1920	2.1951
C5	2.5357	3.6162	1.5391	4.9012		6.0990	2.8721	3.8885	2.1666	2.1818	5.2983	4.9591	1.1062	1.1061	1.1070	7.0207	6.1176	6.3669
C6	3.6162	2.5357	4.9012	1.5391	6.0990		3.8885	2.8721	5.2983	4.9591	2.1666	2.1818	7.0207	6.1176	6.3669	1.1062	1.1061	1.1070
H7	1.1054	2.1109	2.2235	2.7601	2.8721	3.8885		3.0888	2.5778	3.1165	3.5061	2.4106	3.8828	3.2356	2.6890	4.6486	3.7883	4.5502
H8	2.1109	1.1054	2.7601	2.2235	3.8885	2.8721	3.0888		3.5061	2.4106	2.5778	3.1165	4.6486	3.7883	4.5502	3.8828	3.2356	2.6890
H9	2.1448	3.2365	1.1111	4.5524	2.1666	5.2983	2.5778	3.5061		1.7790	5.3231	4.6644	2.4988	3.0958	2.5377	6.3118	4.9632	5.5581
H10	2.1448	2.6573	1.1080	4.1614	2.1818	4.9591	3.1165	2.4106	1.7790		4.6644	4.6376	2.5338	2.5399	3.1085	6.0207	4.9348	4.9250
H11	3.2365	2.1448	4.5524	1.1111	5.2983	2.1666	3.5061	2.5778	5.3231	4.6644		1.7790	6.3118	4.9632	5.5581	2.4988	3.0958	2.5377
H12	2.6573	2.1448	4.1614	1.1080	4.9591	2.1818	2.4106	3.1165	4.6644	4.6376	1.7790		6.0207	4.9348	4.9250	2.5338	2.5399	3.1085
H13	3.4941	4.5403	2.1958	5.9064	1.1062	7.0207	3.8828	4.6486	2.4988	2.5338	6.3118	6.0207		1.7920	1.7878	7.9894	6.9824	7.2030
H14	2.8205	3.6058	2.1920	4.7996	1.1061	6.1176	3.2356	3.7883	3.0958	2.5399	4.9632	4.9348	1.7920		1.7866	6.9824	6.3324	6.3263
H15	2.7990	4.0296	2.1951	5.1125	1.1070	6.3669	2.6890	4.5502	2.5377	3.1085	5.5581	4.9250	1.7878	1.7866		7.2030	6.3263	6.8065
H16	4.5403	3.4941	5.9064	2.1958	7.0207	1.1062	4.6486	3.8828	6.3118	6.0207	2.4988	2.5338	7.9894	6.9824	7.2030		1.7920	1.7878
H17	3.6058	2.8205	4.7996	2.1920	6.1176	1.1061	3.7883	3.2356	4.9632	4.9348	3.0958	2.5399	6.9824	6.3324	6.3263	1.7920		1.7866
H18	4.0296	2.7990	5.1125	2.1951	6.3669	1.1070	4.5502	2.6890	5.5581	4.9250	2.5377	3.1085	7.2030	6.3263	6.8065	1.7878	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	125.539	C1	C2	H8	118.448
C1	C3	C5	112.834	C1	C3	H9	109.246
C1	C3	H10	109.422	C2	C1	C3	125.539
C2	C1	H7	118.448	C2	C4	C6	112.834
C2	C4	H11	109.246	C2	C4	H12	109.422
C3	C1	H7	116.005	C3	C5	H13	111.160
C3	C5	H14	110.865	C3	C5	H15	111.054
C4	C2	H8	116.005	C4	C6	H16	111.160
C4	C6	H17	110.865	C4	C6	H18	111.054
C5	C3	H9	108.604	C5	C3	H10	109.953
C6	C4	H11	108.604	C6	C4	H12	109.953
H9	C3	H10	106.583	H11	C4	H12	106.583
H13	C5	H14	108.193	H13	C5	H15	107.760
H14	C5	H15	107.663	H16	C6	H17	108.193
H16	C6	H18	107.760	H17	C6	H18	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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