CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.503097
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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
C2	0.000	0.000	0.673
C3	1.225	0.000	-1.548
C4	-1.225	0.000	1.548
C5	1.306	-1.238	-2.460
C6	-1.306	1.238	2.460
H7	-0.967	-0.020	-1.200
H8	0.967	0.020	1.200
H9	1.224	0.908	-2.184
H10	2.132	0.062	-0.917
H11	-1.224	-0.908	2.184
H12	-2.132	-0.062	0.917
H13	2.194	-1.195	-3.115
H14	1.365	-2.164	-1.862
H15	0.415	-1.315	-3.107
H16	-2.194	1.195	3.115
H17	-1.365	2.164	1.862
H18	-0.415	1.315	3.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3450	1.5055	2.5356	2.5365	3.6125	1.1018	2.1078	2.1465	2.1465	3.2377	2.6599	3.4934	2.8213	2.7975	4.5368	3.6012	4.0228
C2	1.3450		2.5356	1.5055	3.6125	2.5365	2.1078	1.1018	3.2377	2.6599	2.1465	2.1465	4.5368	3.6012	4.0228	3.4934	2.8213	2.7975
C3	1.5055	2.5356		3.9475	1.5400	4.8989	2.2195	2.7599	1.1090	1.1058	4.5549	4.1649	2.1958	2.1910	2.1948	5.9035	4.7973	5.1068
C4	2.5356	1.5055	3.9475		4.8989	1.5400	2.7599	2.2195	4.5549	4.1649	1.1090	1.1058	5.9035	4.7973	5.1068	2.1958	2.1910	2.1948
C5	2.5365	3.6125	1.5400	4.8989		6.0957	2.8704	3.8849	2.1655	2.1798	5.2986	4.9604	1.1038	1.1033	1.1045	7.0173	6.1144	6.3611
C6	3.6125	2.5365	4.8989	1.5400	6.0957		3.8849	2.8704	5.2986	4.9604	2.1655	2.1798	7.0173	6.1144	6.3611	1.1038	1.1033	1.1045
H7	1.1018	2.1078	2.2195	2.7599	2.8704	3.8849		3.0830	2.5748	3.1126	3.5083	2.4170	3.8776	3.2361	2.6872	4.6474	3.7821	4.5427
H8	2.1078	1.1018	2.7599	2.2195	3.8849	2.8704	3.0830		3.5083	2.4170	2.5748	3.1126	4.6474	3.7821	4.5427	3.8776	3.2361	2.6872
H9	2.1465	3.2377	1.1090	4.5549	2.1655	5.2986	2.5748	3.5083		1.7730	5.3265	4.6712	2.4956	3.0920	2.5395	6.3118	4.9648	5.5535
H10	2.1465	2.6599	1.1058	4.1649	2.1798	4.9604	3.1126	2.4170	1.7730		4.6712	4.6428	2.5324	2.5371	3.1047	6.0205	4.9360	4.9238
H11	3.2377	2.1465	4.5549	1.1090	5.2986	2.1655	3.5083	2.5748	5.3265	4.6712		1.7730	6.3118	4.9648	5.5535	2.4956	3.0920	2.5395
H12	2.6599	2.1465	4.1649	1.1058	4.9604	2.1798	2.4170	3.1126	4.6712	4.6428	1.7730		6.0205	4.9360	4.9238	2.5324	2.5371	3.1047
H13	3.4934	4.5368	2.1958	5.9035	1.1038	7.0173	3.8776	4.6474	2.4956	2.5324	6.3118	6.0205		1.7877	1.7831	7.9852	6.9792	7.1977
H14	2.8213	3.6012	2.1910	4.7973	1.1033	6.1144	3.2361	3.7821	3.0920	2.5371	4.9648	4.9360	1.7877		1.7811	6.9792	6.3283	6.3211
H15	2.7975	4.0228	2.1948	5.1068	1.1045	6.3611	2.6872	4.5427	2.5395	3.1047	5.5535	4.9238	1.7831	1.7811		7.1977	6.3211	6.7978
H16	4.5368	3.4934	5.9035	2.1958	7.0173	1.1038	4.6474	3.8776	6.3118	6.0205	2.4956	2.5324	7.9852	6.9792	7.1977		1.7877	1.7831
H17	3.6012	2.8213	4.7973	2.1910	6.1144	1.1033	3.7821	3.2361	4.9648	4.9360	3.0920	2.5371	6.9792	6.3283	6.3211	1.7877		1.7811
H18	4.0228	2.7975	5.1068	2.1948	6.3611	1.1045	4.5427	2.6872	5.5535	4.9238	2.5395	3.1047	7.1977	6.3211	6.7978	1.7831	1.7811

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	125.535	C1	C2	H8	118.618
C1	C3	C5	112.782	C1	C3	H9	109.437
C1	C3	H10	109.621	C2	C1	C3	125.535
C2	C1	H7	118.618	C2	C4	C6	112.782
C2	C4	H11	109.437	C2	C4	H12	109.621
C3	C1	H7	115.837	C3	C5	H13	111.238
C3	C5	H14	110.889	C3	C5	H15	111.115
C4	C2	H8	115.837	C4	C6	H16	111.238
C4	C6	H17	110.889	C4	C6	H18	111.115
C5	C3	H9	108.575	C5	C3	H10	109.857
C6	C4	H11	108.575	C6	C4	H12	109.857
H9	C3	H10	106.360	H11	C4	H12	106.360
H13	C5	H14	108.188	H13	C5	H15	107.701
H14	C5	H15	107.555	H16	C6	H17	108.188
H16	C6	H18	107.701	H17	C6	H18	107.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBE/6-31G*

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/6-31G*

States and conformations

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