CCCBDB calculation results Page

Energy calculated at PM3

	hartrees
Energy at 0K
Energy at 298.15K	-0.021910
HF Energy	-0.021910
Nuclear repulsion energy	143.994897

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 PM3

Rotational Constants (cm^-1) from geometry optimized at PM3

A	B	C
0.46507	0.04238	0.04108

See section I.F.4 to change rotational constant units

Geometric Data calculated at PM3

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.077	-0.662
C2	0.009	0.077	0.662
C3	1.222	-0.037	-1.497
C4	-1.222	0.037	1.497
C5	1.284	-1.218	-2.443
C6	-1.284	1.218	2.443
H7	-0.950	-0.239	-1.204
H8	0.950	0.239	1.204
H9	1.224	0.912	-2.070
H10	2.134	-0.008	-0.867
H11	-1.224	-0.912	2.070
H12	-2.134	0.008	0.867
H13	2.178	-1.171	-3.078
H14	1.318	-2.170	-1.898
H15	0.410	-1.253	-3.107
H16	-2.178	1.171	3.078
H17	-1.318	2.170	1.898
H18	-0.410	1.253	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		1.3334	1.4880	2.4798	2.4784	3.5977	1.0977	2.1212	2.1166	2.1532	3.1048	2.6193	3.4370	2.7686	2.7448	4.5001	3.6489	4.0168
C2	1.3334		2.4798	1.4880	3.5977	2.4784	2.1212	1.0977	3.1048	2.6193	2.1166	2.1532	4.5001	3.6489	4.0168	3.4370	2.7686	2.7448
C3	1.4880	2.4798		3.8664	1.5138	4.8353	2.2010	2.7286	1.1088	1.1085	4.4131	4.1053	2.1672	2.1721	2.1745	5.8268	4.7798	5.0523
C4	2.4798	1.4880	3.8664		4.8353	1.5138	2.7286	2.2010	4.4131	4.1053	1.1088	1.1085	5.8268	4.7798	5.0523	2.1672	2.1721	2.1745
C5	2.4784	3.5977	1.5138	4.8353		6.0328	2.7354	3.9409	2.1631	2.1606	5.1719	4.9129	1.0974	1.0976	1.0981	6.9403	6.0895	6.3064
C6	3.5977	2.4784	4.8353	1.5138	6.0328		3.9409	2.7354	5.1719	4.9129	2.1631	2.1606	6.9403	6.0895	6.3064	1.0974	1.0976	1.0981
H7	1.0977	2.1212	2.2010	2.7286	2.7354	3.9409		3.1034	2.6080	3.1103	3.3533	2.3979	3.7632	3.0576	2.5492	4.6721	3.9442	4.5931
H8	2.1212	1.0977	2.7286	2.2010	3.9409	2.7354	3.1034		3.3533	2.3979	2.6080	3.1103	4.6721	3.9442	4.5931	3.7632	3.0576	2.5492
H9	2.1166	3.1048	1.1088	4.4131	2.1631	5.1719	2.6080	3.3533		1.7669	5.1441	4.5516	2.5029	3.0883	2.5348	6.1758	4.8769	5.4392
H10	2.1532	2.6193	1.1085	4.1053	2.1606	4.9129	3.1103	2.3979	1.7669		4.5516	4.6061	2.4986	2.5302	3.0883	5.9615	4.9291	4.8837
H11	3.1048	2.1166	4.4131	1.1088	5.1719	2.1631	3.3533	2.6080	5.1441	4.5516		1.7669	6.1758	4.8769	5.4392	2.5029	3.0883	2.5348
H12	2.6193	2.1532	4.1053	1.1085	4.9129	2.1606	2.3979	3.1103	4.5516	4.6061	1.7669		5.9615	4.9291	4.8837	2.4986	2.5302	3.0883
H13	3.4370	4.5001	2.1672	5.8268	1.0974	6.9403	3.7632	4.6721	2.5029	2.4986	6.1758	5.9615		1.7695	1.7698	7.8962	6.9378	7.1290
H14	2.7686	3.6489	2.1721	4.7798	1.0976	6.0895	3.0576	3.9442	3.0883	2.5302	4.8769	4.9291	1.7695		1.7680	6.9378	6.3388	6.3043
H15	2.7448	4.0168	2.1745	5.0523	1.0981	6.3064	2.5492	4.5931	2.5348	3.0883	5.4392	4.8837	1.7698	1.7680		7.1290	6.3043	6.7498
H16	4.5001	3.4370	5.8268	2.1672	6.9403	1.0974	4.6721	3.7632	6.1758	5.9615	2.5029	2.4986	7.8962	6.9378	7.1290		1.7695	1.7698
H17	3.6489	2.7686	4.7798	2.1721	6.0895	1.0976	3.9442	3.0576	4.8769	4.9291	3.0883	2.5302	6.9378	6.3388	6.3043	1.7695		1.7680
H18	4.0168	2.7448	5.0523	2.1745	6.3064	1.0981	4.5931	2.5492	5.4392	4.8837	2.5348	3.0883	7.1290	6.3043	6.7498	1.7698	1.7680

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	122.927	C1	C2	H8	121.202
C1	C3	C5	111.308	C1	C3	H9	108.309
C1	C3	H10	111.203	C2	C1	C3	122.927
C2	C1	H7	121.202	C2	C4	C6	111.308
C2	C4	H11	108.309	C2	C4	H12	111.203
C3	C1	H7	115.871	C3	C5	H13	111.190
C3	C5	H14	111.567	C3	C5	H15	111.730
C4	C2	H8	115.871	C4	C6	H16	111.190
C4	C6	H17	111.567	C4	C6	H18	111.730
C5	C3	H9	110.184	C5	C3	H10	110.004
C6	C4	H11	110.184	C6	C4	H12	110.004
H9	C3	H10	105.668	H11	C4	H12	105.668
H13	C5	H14	107.436	H13	C5	H15	107.427
H14	C5	H15	107.257	H16	C6	H17	107.436
H16	C6	H18	107.427	H17	C6	H18	107.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PM3

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: PM3

States and conformations

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