CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-234.110925
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 HF/SDD

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

Geometric Data calculated at HF/SDD

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	1.232	0.000	-1.543
C4	-1.232	0.000	1.543
C5	1.292	-1.228	-2.473
C6	-1.292	1.228	2.473
H7	-0.944	-0.008	-1.190
H8	0.944	0.008	1.190
H9	1.240	0.901	-2.151
H10	2.122	0.032	-0.923
H11	-1.240	-0.901	2.151
H12	-2.122	-0.032	0.923
H13	2.169	-1.189	-3.111
H14	1.330	-2.146	-1.898
H15	0.417	-1.272	-3.114
H16	-2.169	1.189	3.111
H17	-1.330	2.146	1.898
H18	-0.417	1.272	3.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3341	1.5118	2.5303	2.5375	3.6109	1.0796	2.0836	2.1335	2.1379	3.2080	2.6523	3.4771	2.8084	2.7896	4.5155	3.5986	4.0114
C2	1.3341		2.5303	1.5118	3.6109	2.5375	2.0836	1.0796	3.2080	2.6523	2.1335	2.1379	4.5155	3.5986	4.0114	3.4771	2.8084	2.7896
C3	1.5118	2.5303		3.9492	1.5417	4.8999	2.2050	2.7483	1.0871	1.0848	4.5353	4.1638	2.1792	2.1770	2.1803	5.8855	4.7965	5.1017
C4	2.5303	1.5118	3.9492		4.8999	1.5417	2.7483	2.2050	4.5353	4.1638	1.0871	1.0848	5.8855	4.7965	5.1017	2.1792	2.1770	2.1803
C5	2.5375	3.6109	1.5417	4.8999		6.0972	2.8520	3.8822	2.1538	2.1631	5.2823	4.9624	1.0852	1.0843	1.0856	7.0000	6.1123	6.3555
C6	3.6109	2.5375	4.8999	1.5417	6.0972		3.8822	2.8520	5.2823	4.9624	2.1538	2.1631	7.0000	6.1123	6.3555	1.0852	1.0843	1.0856
H7	1.0796	2.0836	2.2050	2.7483	2.8520	3.8822		3.0388	2.5538	3.0785	3.4710	2.4199	3.8440	3.2003	2.6744	4.6293	3.7845	4.5219
H8	2.0836	1.0796	2.7483	2.2050	3.8822	2.8520	3.0388		3.4710	2.4199	2.5538	3.0785	4.6293	3.7845	4.5219	3.8440	3.2003	2.6744
H9	2.1335	3.2080	1.0871	4.5353	2.1538	5.2823	2.5538	3.4710		1.7437	5.2826	4.6506	2.4803	3.0587	2.5161	6.2762	4.9543	5.5322
H10	2.1379	2.6523	1.0848	4.1638	2.1631	4.9624	3.0785	2.4199	1.7437		4.6506	4.6294	2.5051	2.5135	3.0676	6.0025	4.9341	4.9283
H11	3.2080	2.1335	4.5353	1.0871	5.2823	2.1538	3.4710	2.5538	5.2826	4.6506		1.7437	6.2762	4.9543	5.5322	2.4803	3.0587	2.5161
H12	2.6523	2.1379	4.1638	1.0848	4.9624	2.1631	2.4199	3.0785	4.6506	4.6294	1.7437		6.0025	4.9341	4.9283	2.5051	2.5135	3.0676
H13	3.4771	4.5155	2.1792	5.8855	1.0852	7.0000	3.8440	4.6293	2.4803	2.5051	6.2762	6.0025		1.7583	1.7548	7.9486	6.9603	7.1759
H14	2.8084	3.5986	2.1770	4.7965	1.0843	6.1123	3.2003	3.7845	3.0587	2.5135	4.9543	4.9341	1.7583		1.7544	6.9603	6.3162	6.3129
H15	2.7896	4.0114	2.1803	5.1017	1.0856	6.3555	2.6744	4.5219	2.5161	3.0676	5.5322	4.9283	1.7548	1.7544		7.1759	6.3129	6.7798
H16	4.5155	3.4771	5.8855	2.1792	7.0000	1.0852	4.6293	3.8440	6.2762	6.0025	2.4803	2.5051	7.9486	6.9603	7.1759		1.7583	1.7548
H17	3.5986	2.8084	4.7965	2.1770	6.1123	1.0843	3.7845	3.2003	4.9543	4.9341	3.0587	2.5135	6.9603	6.3162	6.3129	1.7583		1.7544
H18	4.0114	2.7896	5.1017	2.1803	6.3555	1.0856	4.5219	2.6744	5.5322	4.9283	2.5161	3.0676	7.1759	6.3129	6.7798	1.7548	1.7544

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	125.405	C1	C2	H8	118.986
C1	C3	C5	112.405	C1	C3	H9	109.265
C1	C3	H10	109.750	C2	C1	C3	125.405
C2	C1	H7	118.986	C2	C4	C6	112.405
C2	C4	H11	109.265	C2	C4	H12	109.750
C3	C1	H7	115.607	C3	C5	H13	110.913
C3	C5	H14	110.785	C3	C5	H15	110.976
C4	C2	H8	115.607	C4	C6	H16	110.913
C4	C6	H17	110.785	C4	C6	H18	110.976
C5	C3	H9	108.799	C5	C3	H10	109.657
C6	C4	H11	108.799	C6	C4	H12	109.657
H9	C3	H10	106.801	H11	C4	H12	106.801
H13	C5	H14	108.278	H13	C5	H15	107.872
H14	C5	H15	107.895	H16	C6	H17	108.278
H16	C6	H18	107.872	H17	C6	H18	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

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