CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.062310
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 B3LYP/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
C2	0.000	0.000	0.678
C3	1.244	0.000	-1.557
C4	-1.244	0.000	1.557
C5	1.323	-1.245	-2.488
C6	-1.323	1.245	2.488
H7	-0.960	-0.014	-1.206
H8	0.960	0.014	1.206
H9	1.249	0.908	-2.184
H10	2.143	0.049	-0.925
H11	-1.249	-0.908	2.184
H12	-2.143	-0.049	0.925
H13	2.211	-1.198	-3.134
H14	1.374	-2.170	-1.899
H15	0.438	-1.309	-3.137
H16	-2.211	1.198	3.134
H17	-1.374	2.170	1.899
H18	-0.438	1.309	3.137

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3559	1.5232	2.5580	2.5647	3.6504	1.0961	2.1149	2.1571	2.1575	3.2521	2.6767	3.5148	2.8445	2.8202	4.5665	3.6388	4.0572
C2	1.3559		2.5580	1.5232	3.6504	2.5647	2.1149	1.0961	3.2521	2.6767	2.1571	2.1575	4.5665	3.6388	4.0572	3.5148	2.8445	2.8202
C3	1.5232	2.5580		3.9861	1.5567	4.9502	2.2316	2.7783	1.1030	1.1000	4.5867	4.1993	2.2035	2.2011	2.2045	5.9478	4.8489	5.1556
C4	2.5580	1.5232	3.9861		4.9502	1.5567	2.7783	2.2316	4.5867	4.1993	1.1030	1.1000	5.9478	4.8489	5.1556	2.2035	2.2011	2.2045
C5	2.5647	3.6504	1.5567	4.9502		6.1618	2.8934	3.9200	2.1755	2.1882	5.3442	5.0095	1.0990	1.0981	1.0994	7.0755	6.1798	6.4242
C6	3.6504	2.5647	4.9502	1.5567	6.1618		3.9200	2.8934	5.3442	5.0095	2.1755	2.1882	7.0755	6.1798	6.4242	1.0990	1.0981	1.0994
H7	1.0961	2.1149	2.2316	2.7783	2.8934	3.9200		3.0839	2.5858	3.1162	3.5184	2.4381	3.8952	3.2530	2.7130	4.6765	3.8192	4.5705
H8	2.1149	1.0961	2.7783	2.2316	3.9200	2.8934	3.0839		3.5184	2.4381	2.5858	3.1162	4.6765	3.8192	4.5705	3.8952	3.2530	2.7130
H9	2.1571	3.2521	1.1030	4.5867	2.1755	5.3442	2.5858	3.5184		1.7666	5.3498	4.6999	2.5019	3.0938	2.5460	6.3512	5.0151	5.5967
H10	2.1575	2.6767	1.1000	4.1993	2.1882	5.0095	3.1162	2.4381	1.7666		4.6999	4.6691	2.5368	2.5421	3.1053	6.0624	4.9850	4.9752
H11	3.2521	2.1571	4.5867	1.1030	5.3442	2.1755	3.5184	2.5858	5.3498	4.6999		1.7666	6.3512	5.0151	5.5967	2.5019	3.0938	2.5460
H12	2.6767	2.1575	4.1993	1.1000	5.0095	2.1882	2.4381	3.1162	4.6999	4.6691	1.7666		6.0624	4.9850	4.9752	2.5368	2.5421	3.1053
H13	3.5148	4.5665	2.2035	5.9478	1.0990	7.0755	3.8952	4.6765	2.5019	2.5368	6.3512	6.0624		1.7806	1.7768	8.0359	7.0377	7.2544
H14	2.8445	3.6388	2.2011	4.8489	1.0981	6.1798	3.2530	3.8192	3.0938	2.5421	5.0151	4.9850	1.7806		1.7753	7.0377	6.3895	6.3841
H15	2.8202	4.0572	2.2045	5.1556	1.0994	6.4242	2.7130	4.5705	2.5460	3.1053	5.5967	4.9752	1.7768	1.7753		7.2544	6.3841	6.8550
H16	4.5665	3.5148	5.9478	2.2035	7.0755	1.0990	4.6765	3.8952	6.3512	6.0624	2.5019	2.5368	8.0359	7.0377	7.2544		1.7806	1.7768
H17	3.6388	2.8445	4.8489	2.2011	6.1798	1.0981	3.8192	3.2530	5.0151	4.9850	3.0938	2.5421	7.0377	6.3895	6.3841	1.7806		1.7753
H18	4.0572	2.8202	5.1556	2.2045	6.4242	1.0994	4.5705	2.7130	5.5967	4.9752	2.5460	3.1053	7.2544	6.3841	6.8550	1.7768	1.7753

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	125.265	C1	C2	H8	118.825
C1	C3	C5	112.753	C1	C3	H9	109.402
C1	C3	H10	109.611	C2	C1	C3	125.265
C2	C1	H7	118.825	C2	C4	C6	112.753
C2	C4	H11	109.402	C2	C4	H12	109.611
C3	C1	H7	115.906	C3	C5	H13	110.968
C3	C5	H14	110.829	C3	C5	H15	111.018
C4	C2	H8	115.906	C4	C6	H16	110.968
C4	C6	H17	110.829	C4	C6	H18	111.018
C5	C3	H9	108.554	C5	C3	H10	109.708
C6	C4	H11	108.554	C6	C4	H12	109.708
H9	C3	H10	106.620	H11	C4	H12	106.620
H13	C5	H14	108.281	H13	C5	H15	107.843
H14	C5	H15	107.771	H16	C6	H17	108.281
H16	C6	H18	107.843	H17	C6	H18	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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