CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-235.081883
Energy at 298.15K
HF Energy	-234.173369
Nuclear repulsion energy	227.479142

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 CCSD(T)=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/6-31G*

A	B	C
0.44121	0.04160	0.04086

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

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.195	-0.450
C2	2.037	-0.191	0.406
C3	0.771	0.602	0.217
C4	-0.471	-0.294	0.107
C5	-1.769	0.501	-0.050
C6	-3.003	-0.397	-0.163
H7	3.062	0.409	-1.359
H8	3.961	-0.797	-0.274
H9	2.085	-0.814	1.305
H10	0.638	1.295	1.065
H11	0.860	1.224	-0.688
H12	-0.348	-0.975	-0.750
H13	-0.541	-0.933	1.003
H14	-1.883	1.182	0.809
H15	-1.695	1.142	-0.943
H16	-3.921	0.195	-0.275
H17	-2.923	-1.064	-1.032
H18	-3.113	-1.024	0.732

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3424	2.5234	3.5863	4.9058	6.0833	1.0909	1.0893	2.1059	3.2302	2.6384	3.5192	3.9621	5.2933	4.9738	7.0045	6.0837	6.3502
C2	1.3424		1.5053	2.5272	3.8948	5.0753	2.1272	2.1294	1.0947	2.1444	2.1412	2.7636	2.7479	4.1725	4.1856	6.0087	5.2368	5.2270
C3	2.5234	1.5053		1.5354	2.5562	3.9222	2.7871	3.5178	2.2168	1.1032	1.1014	2.1620	2.1674	2.7805	2.7780	4.7354	4.2404	4.2427
C4	3.5863	2.5272	1.5354		1.5304	2.5482	3.8890	4.4769	2.8697	2.1610	2.1694	1.1017	1.1027	2.1595	2.1593	3.5055	2.8111	2.8119
C5	4.9058	3.8948	2.5562	1.5304		1.5299	5.0061	5.8798	4.2913	2.7686	2.7997	2.1651	2.1621	1.1017	1.1017	2.1853	2.1785	2.1787
C6	6.0833	5.0753	3.9222	2.5482	1.5299		6.2338	6.9763	5.3111	4.1977	4.2212	2.7795	2.7760	2.1654	2.1650	1.0981	1.0988	1.0989
H7	1.0909	2.1272	2.7871	3.8890	5.0061	6.2338		1.8542	3.0894	3.5408	2.4429	3.7302	4.5122	5.4544	4.8310	7.0698	6.1721	6.6755
H8	1.0893	2.1294	3.5178	4.4769	5.8798	6.9763	1.8542		2.4526	4.1491	3.7254	4.3393	4.6818	6.2645	6.0164	7.9444	6.9306	7.1494
H9	2.1059	1.0947	2.2168	2.8697	4.2913	5.3111	3.0894	2.4526		2.5686	3.1026	3.1886	2.6456	4.4688	4.8127	6.2913	5.5312	5.2336
H10	3.2302	2.1444	1.1032	2.1610	2.7686	4.1977	3.5408	4.1491	2.5686		1.7681	3.0688	2.5216	2.5362	3.0815	4.8773	4.7580	4.4226
H11	2.6384	2.1412	1.1014	2.1694	2.7997	4.2212	2.4429	3.7254	3.1026	1.7681		2.5096	3.0782	3.1246	2.5682	4.9073	4.4341	4.7808
H12	3.5192	2.7636	2.1620	1.1017	2.1651	2.7795	3.7302	4.3393	3.1886	3.0688	2.5096		1.7639	3.0719	2.5162	3.7892	2.5914	3.1379
H13	3.9621	2.7479	2.1674	1.1027	2.1621	2.7760	4.5122	4.6818	2.6456	2.5216	3.0782	1.7639		2.5124	3.0700	3.7856	3.1350	2.5881
H14	5.2933	4.1725	2.7805	2.1595	1.1017	2.1654	5.4544	6.2645	4.4688	2.5362	3.1246	3.0719	2.5124		1.7626	2.5105	3.0845	2.5270
H15	4.9738	4.1856	2.7780	2.1593	1.1017	2.1650	4.8310	6.0164	4.8127	3.0815	2.5682	2.5162	3.0700	1.7626		2.5098	2.5268	3.0842
H16	7.0045	6.0087	4.7354	3.5055	2.1853	1.0981	7.0698	7.9444	6.2913	4.8773	4.9073	3.7892	3.7856	2.5105	2.5098		1.7761	1.7760
H17	6.0837	5.2368	4.2404	2.8111	2.1785	1.0988	6.1721	6.9306	5.5312	4.7580	4.4341	2.5914	3.1350	3.0845	2.5268	1.7761		1.7747
H18	6.3502	5.2270	4.2427	2.8119	2.1787	1.0989	6.6755	7.1494	5.2336	4.4226	4.7808	3.1379	2.5881	2.5270	3.0842	1.7760	1.7747

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.683	C1	C2	H9	119.209
C2	C1	H7	121.558	C2	C1	H8	121.910
C2	C3	C4	112.429	C2	C3	H10	109.623
C2	C3	H11	109.483	C3	C2	H9	116.099
C3	C4	C5	112.979	C3	C4	H12	109.030
C3	C4	H13	109.393	C4	C3	H10	108.866
C4	C3	H11	109.628	C4	C5	C6	112.747
C4	C5	H14	109.177	C4	C5	H15	109.163
C5	C4	H12	109.608	C5	C4	H13	109.321
C5	C6	H16	111.453	C5	C6	H17	110.874
C5	C6	H18	110.878	C6	C5	H14	109.661
C6	C5	H15	109.633	H7	C1	H8	116.532
H10	C3	H11	106.643	H12	C4	H13	106.289
H14	C5	H15	106.250	H16	C6	H17	107.888
H16	C6	H18	107.879	H17	C6	H18	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: CCSD(T)=FULL/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 (hex-1-ene)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)