CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-232.781361
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 HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.255	0.000	-1.532
C4	-1.255	0.000	1.532
C5	1.335	-1.247	-2.449
C6	-1.335	1.247	2.449
H7	-0.953	-0.011	-1.211
H8	0.953	0.011	1.211
H9	1.263	0.904	-2.165
H10	2.145	0.042	-0.887
H11	-1.263	-0.904	2.165
H12	-2.145	-0.042	0.887
H13	2.237	-1.206	-3.074
H14	1.368	-2.166	-1.851
H15	0.459	-1.297	-3.109
H16	-2.237	1.206	3.074
H17	-1.368	2.166	1.851
H18	-0.459	1.297	3.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3338	1.5241	2.5318	2.5518	3.6118	1.0977	2.1063	2.1581	2.1569	3.2302	2.6491	3.5001	2.8224	2.8034	4.5222	3.5922	4.0192
C2	1.3338		2.5318	1.5241	3.6118	2.5518	2.1063	1.0977	3.2302	2.6491	2.1581	2.1569	4.5222	3.5922	4.0192	3.5001	2.8224	2.8034
C3	1.5241	2.5318		3.9606	1.5496	4.9100	2.2310	2.7601	1.1038	1.1005	4.5636	4.1728	2.1900	2.1926	2.1916	5.9041	4.7974	5.1150
C4	2.5318	1.5241	3.9606		4.9100	1.5496	2.7601	2.2310	4.5636	4.1728	1.1038	1.1005	5.9041	4.7974	5.1150	2.1900	2.1926	2.1916
C5	2.5518	3.6118	1.5496	4.9100		6.1101	2.8797	3.8893	2.1705	2.1812	5.3064	4.9688	1.0980	1.0976	1.0978	7.0194	6.1190	6.3706
C6	3.6118	2.5518	4.9100	1.5496	6.1101		3.8893	2.8797	5.3064	4.9688	2.1705	2.1812	7.0194	6.1190	6.3706	1.0980	1.0976	1.0978
H7	1.0977	2.1063	2.2310	2.7601	2.8797	3.8893		3.0829	2.5802	3.1157	3.5066	2.4135	3.8823	3.2313	2.6928	4.6359	3.7803	4.5414
H8	2.1063	1.0977	2.7601	2.2310	3.8893	2.8797	3.0829		3.5066	2.4135	2.5802	3.1157	4.6359	3.7803	4.5414	3.8823	3.2313	2.6928
H9	2.1581	3.2302	1.1038	4.5636	2.1705	5.3064	2.5802	3.5066		1.7767	5.3295	4.6718	2.4954	3.0882	2.5262	6.3076	4.9643	5.5627
H10	2.1569	2.6491	1.1005	4.1728	2.1812	4.9688	3.1157	2.4135	1.7767		4.6718	4.6433	2.5196	2.5319	3.0944	6.0203	4.9346	4.9324
H11	3.2302	2.1581	4.5636	1.1038	5.3064	2.1705	3.5066	2.5802	5.3295	4.6718		1.7767	6.3076	4.9643	5.5627	2.4954	3.0882	2.5262
H12	2.6491	2.1569	4.1728	1.1005	4.9688	2.1812	2.4135	3.1157	4.6718	4.6433	1.7767		6.0203	4.9346	4.9324	2.5196	2.5319	3.0944
H13	3.5001	4.5222	2.1900	5.9041	1.0980	7.0194	3.8823	4.6359	2.4954	2.5196	6.3076	6.0203		1.7810	1.7804	7.9764	6.9727	7.1948
H14	2.8224	3.5922	2.1926	4.7974	1.0976	6.1190	3.2313	3.7803	3.0882	2.5319	4.9643	4.9346	1.7810		1.7791	6.9727	6.3214	6.3197
H15	2.8034	4.0192	2.1916	5.1150	1.0978	6.3706	2.6928	4.5414	2.5262	3.0944	5.5627	4.9324	1.7804	1.7791		7.1948	6.3197	6.8005
H16	4.5222	3.5001	5.9041	2.1900	7.0194	1.0980	4.6359	3.8823	6.3076	6.0203	2.4954	2.5196	7.9764	6.9727	7.1948		1.7810	1.7804
H17	3.5922	2.8224	4.7974	2.1926	6.1190	1.0976	3.7803	3.2313	4.9643	4.9346	3.0882	2.5319	6.9727	6.3214	6.3197	1.7810		1.7791
H18	4.0192	2.8034	5.1150	2.1916	6.3706	1.0978	4.5414	2.6928	5.5627	4.9324	2.5262	3.0944	7.1948	6.3197	6.8005	1.7804	1.7791

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	124.587	C1	C2	H8	119.738
C1	C3	C5	112.234	C1	C3	H9	109.373
C1	C3	H10	109.472	C2	C1	C3	124.587
C2	C1	H7	119.738	C2	C4	C6	112.234
C2	C4	H11	109.373	C2	C4	H12	109.472
C3	C1	H7	115.671	C3	C5	H13	110.451
C3	C5	H14	110.683	C3	C5	H15	110.594
C4	C2	H8	115.671	C4	C6	H16	110.451
C4	C6	H17	110.683	C4	C6	H18	110.594
C5	C3	H9	108.600	C5	C3	H10	109.622
C6	C4	H11	108.600	C6	C4	H12	109.622
H9	C3	H10	107.417	H11	C4	H12	107.417
H13	C5	H14	108.422	H13	C5	H15	108.348
H14	C5	H15	108.262	H16	C6	H17	108.422
H16	C6	H18	108.348	H17	C6	H18	108.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HSEh1PBE/STO-3G

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: HSEh1PBE/STO-3G

States and conformations

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