CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-233.253240
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 LSDA/3-21G*

Rotational Constants (cm^-1) from geometry optimized at LSDA/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.223	0.000	-1.520
C4	-1.223	0.000	1.520
C5	1.306	-1.276	-2.360
C6	-1.306	1.276	2.360
H7	-0.963	-0.041	-1.202
H8	0.963	0.041	1.202
H9	1.213	0.880	-2.196
H10	2.121	0.091	-0.878
H11	-1.213	-0.880	2.196
H12	-2.121	-0.091	0.878
H13	2.195	-1.271	-3.015
H14	1.356	-2.160	-1.701
H15	0.408	-1.378	-2.997
H16	-2.195	1.271	3.015
H17	-1.356	2.160	1.701
H18	-0.408	1.378	2.997

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3327	1.4917	2.5053	2.4904	3.5344	1.1025	2.1020	2.1415	2.1331	3.2309	2.6248	3.4566	2.7520	2.7379	4.4704	3.4796	3.9349
C2	1.3327		2.5053	1.4917	3.5344	2.4904	2.1020	1.1025	3.2309	2.6248	2.1415	2.1331	4.4704	3.4796	3.9349	3.4566	2.7520	2.7379
C3	1.4917	2.5053		3.9023	1.5299	4.8041	2.2094	2.7346	1.1094	1.1074	4.5299	4.1158	2.1896	2.1716	2.1781	5.8193	4.6574	4.9961
C4	2.5053	1.4917	3.9023		4.8041	1.5299	2.7346	2.2094	4.5299	4.1158	1.1094	1.1074	5.8193	4.6574	4.9961	2.1896	2.1716	2.1781
C5	2.4904	3.5344	1.5299	4.8041		5.9676	2.8306	3.8131	2.1639	2.1746	5.2212	4.8610	1.1041	1.1038	1.1055	6.9016	5.9482	6.2189
C6	3.5344	2.4904	4.8041	1.5299	5.9676		3.8131	2.8306	5.2212	4.8610	2.1639	2.1746	6.9016	5.9482	6.2189	1.1041	1.1038	1.1055
H7	1.1025	2.1020	2.2094	2.7346	2.8306	3.8131		3.0809	2.5638	3.1033	3.5086	2.3807	3.8431	3.1801	2.6243	4.5849	3.6642	4.4665
H8	2.1020	1.1025	2.7346	2.2094	3.8131	2.8306	3.0809		3.5086	2.3807	2.5638	3.1033	4.5849	3.6642	4.4665	3.8431	3.1801	2.6243
H9	2.1415	3.2309	1.1094	4.5299	2.1639	5.2212	2.5638	3.5086		1.7841	5.3173	4.6374	2.5019	3.0830	2.5274	6.2388	4.8399	5.4626
H10	2.1331	2.6248	1.1074	4.1158	2.1746	4.8610	3.1033	2.3807	1.7841		4.6374	4.5939	2.5353	2.5156	3.0953	5.9303	4.7976	4.8023
H11	3.2309	2.1415	4.5299	1.1094	5.2212	2.1639	3.5086	2.5638	5.3173	4.6374		1.7841	6.2388	4.8399	5.4626	2.5019	3.0830	2.5274
H12	2.6248	2.1331	4.1158	1.1074	4.8610	2.1746	2.3807	3.1033	4.6374	4.5939	1.7841		5.9303	4.7976	4.8023	2.5353	2.5156	3.0953
H13	3.4566	4.4704	2.1896	5.8193	1.1041	6.9016	3.8431	4.5849	2.5019	2.5353	6.2388	5.9303		1.7947	1.7901	7.8797	6.8277	7.0662
H14	2.7520	3.4796	2.1716	4.6574	1.1038	5.9482	3.1801	3.6642	3.0830	2.5156	4.8399	4.7976	1.7947		1.7857	6.8277	6.1308	6.1396
H15	2.7379	3.9349	2.1781	4.9961	1.1055	6.2189	2.6243	4.4665	2.5274	3.0953	5.4626	4.8023	1.7901	1.7857		7.0662	6.1396	6.6469
H16	4.4704	3.4566	5.8193	2.1896	6.9016	1.1041	4.5849	3.8431	6.2388	5.9303	2.5019	2.5353	7.8797	6.8277	7.0662		1.7947	1.7901
H17	3.4796	2.7520	4.6574	2.1716	5.9482	1.1038	3.6642	3.1801	4.8399	4.7976	3.0830	2.5156	6.8277	6.1308	6.1396	1.7947		1.7857
H18	3.9349	2.7379	4.9961	2.1781	6.2189	1.1055	4.4665	2.6243	5.4626	4.8023	2.5274	3.0953	7.0662	6.1396	6.6469	1.7901	1.7857

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	124.915	C1	C2	H8	119.057
C1	C3	C5	111.008	C1	C3	H9	109.969
C1	C3	H10	109.426	C2	C1	C3	124.915
C2	C1	H7	119.057	C2	C4	C6	111.008
C2	C4	H11	109.969	C2	C4	H12	109.426
C3	C1	H7	115.985	C3	C5	H13	111.435
C3	C5	H14	110.034	C3	C5	H15	110.445
C4	C2	H8	115.985	C4	C6	H16	111.435
C4	C6	H17	110.034	C4	C6	H18	110.445
C5	C3	H9	109.111	C5	C3	H10	110.059
C6	C4	H11	109.111	C6	C4	H12	110.059
H9	C3	H10	107.190	H11	C4	H12	107.190
H13	C5	H14	108.750	H13	C5	H15	108.222
H14	C5	H15	107.857	H16	C6	H17	108.750
H16	C6	H18	108.222	H17	C6	H18	107.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

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