All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

Vibrational Frequencies calculated at QCISD/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-235.359044
Energy at 298.15K
HF Energy	-234.260377
Nuclear repulsion energy	230.728460

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 QCISD/cc-pVTZ

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.440	0.966	-0.059
C2	1.989	-0.464	-0.151
C3	0.775	-0.951	0.123
C4	-0.440	-0.190	0.570
C5	-1.557	-0.211	-0.478
C6	-2.818	0.501	0.001
H7	1.641	1.639	0.242
H8	3.255	1.066	0.662
H9	2.824	1.308	-1.022
H10	2.746	-1.169	-0.477
H11	0.627	-2.018	-0.009
H12	-0.190	0.844	0.810
H13	-0.821	-0.638	1.494
H14	-1.191	0.255	-1.396
H15	-1.792	-1.249	-0.732
H16	-3.602	0.481	-0.757
H17	-3.213	0.030	0.903
H18	-2.610	1.546	0.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5018	2.5455	3.1669	4.1883	5.2795	1.0878	1.0922	1.0921	2.1966	3.4924	2.7724	3.9519	3.9343	4.8236	6.1016	5.8107	5.0918
C2	1.5018		1.3361	2.5485	3.5700	4.9053	2.1673	2.1460	2.1436	1.0849	2.0719	2.7164	3.2603	3.4894	3.9047	5.7020	5.3305	5.0333
C3	2.5455	1.3361		1.5021	2.5196	3.8776	2.7335	3.2421	3.2576	2.0714	1.0858	2.1507	2.1273	2.7614	2.7218	4.6884	4.1806	4.2076
C4	3.1669	2.5485	1.5021		1.5323	2.5410	2.7901	3.9042	3.9290	3.4937	2.1948	1.0908	1.0950	2.1515	2.1549	3.4939	2.8015	2.7982
C5	4.1883	3.5700	2.5196	1.5323		1.5257	3.7641	5.1079	4.6692	4.4083	2.8733	2.1546	2.1486	1.0928	1.0935	2.1764	2.1701	2.1701
C6	5.2795	4.9053	3.8776	2.5410	1.5257		4.6082	6.1353	5.7912	5.8289	4.2681	2.7713	2.7418	2.1595	2.1571	1.0905	1.0918	1.0919
H7	1.0878	2.1673	2.7335	2.7901	3.7641	4.6082		1.7638	1.7630	3.1022	3.8039	2.0749	3.5794	3.5517	4.5901	5.4608	5.1564	4.2511
H8	1.0922	2.1460	3.2421	3.9042	5.1079	6.1353	1.7638		1.7547	2.5600	4.1080	3.4552	4.4955	4.9657	5.7248	7.0265	6.5553	5.8993
H9	1.0921	2.1436	3.2576	3.9290	4.6692	5.7912	1.7630	1.7547		2.5372	4.1133	3.5574	4.8378	4.1676	5.2847	6.4845	6.4648	5.5833
H10	2.1966	1.0849	2.0714	3.4937	4.4083	5.8289	3.1022	2.5600	2.5372		2.3303	3.7850	4.1094	4.2857	4.5454	6.5644	6.2330	6.0467
H11	3.4924	2.0719	1.0858	2.1948	2.8733	4.2681	3.8039	4.1080	4.1133	2.3303		3.0875	2.5023	3.2240	2.6390	4.9685	4.4466	4.8209
H12	2.7724	2.7164	2.1507	1.0908	2.1546	2.7713	2.0749	3.4552	3.5574	3.7850	3.0875		1.7504	2.4929	3.0534	3.7719	3.1326	2.5832
H13	3.9519	3.2603	2.1273	1.0950	2.1486	2.7418	3.5794	4.4955	4.8378	4.1094	2.5023	1.7504		3.0479	2.5047	3.7491	2.5533	3.0898
H14	3.9343	3.4894	2.7614	2.1515	1.0928	2.1595	3.5517	4.9657	4.1676	4.2857	3.2240	2.4929	3.0479		1.7501	2.5046	3.0709	2.5207
H15	4.8236	3.9047	2.7218	2.1549	1.0935	2.1571	4.5901	5.7248	5.2847	4.5454	2.6390	3.0534	2.5047	1.7501		2.5036	2.5157	3.0695
H16	6.1016	5.7020	4.6884	3.4939	2.1764	1.0905	5.4608	7.0265	6.4845	6.5644	4.9685	3.7719	3.7491	2.5046	2.5036		1.7640	1.7637
H17	5.8107	5.3305	4.1806	2.8015	2.1701	1.0918	5.1564	6.5553	6.4648	6.2330	4.4466	3.1326	2.5533	3.0709	2.5157	1.7640		1.7625
H18	5.0918	5.0333	4.2076	2.7982	2.1701	1.0919	4.2511	5.8993	5.5833	6.0467	4.8209	2.5832	3.0898	2.5207	3.0695	1.7637	1.7625

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.424		C1	C2	H10	115.306
C2	C1	H7	112.653		C2	C1	H8	110.649
C2	C1	H9	110.470		C2	C3	C4	127.677
C2	C3	H11	117.244		C3	C2	H10	117.270
C3	C4	C5	112.265		C3	C4	H12	111.094
C3	C4	H13	108.988		C4	C3	H11	115.065
C4	C5	C6	112.393		C4	C5	H14	108.934
C4	C5	H15	109.161		C5	C4	H12	109.296
C5	C4	H13	108.586		C5	C6	H16	111.506
C5	C6	H17	110.921		C5	C6	H18	110.920
C6	C5	H14	110.019		C6	C5	H15	109.790
H7	C1	H8	108.010		H7	C1	H9	107.942
H8	C1	H9	106.897		H12	C4	H13	106.410
H14	C5	H16	94.127		H16	C6	H17	107.868
H16	C6	H18	107.829		H17	C6	H18	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability