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

Vibrational Frequencies calculated at CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-235.351675
Energy at 298.15K
HF Energy	-234.260536
Nuclear repulsion energy	230.868461

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 CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	0.966	-0.058
C2	1.987	-0.463	-0.151
C3	0.776	-0.951	0.122
C4	-0.440	-0.192	0.571
C5	-1.555	-0.209	-0.479
C6	-2.817	0.500	0.002
H7	1.638	1.639	0.244
H8	3.252	1.066	0.662
H9	2.821	1.309	-1.020
H10	2.743	-1.167	-0.479
H11	0.628	-2.018	-0.012
H12	-0.190	0.840	0.815
H13	-0.821	-0.644	1.492
H14	-1.187	0.261	-1.394
H15	-1.789	-1.245	-0.738
H16	-3.599	0.484	-0.758
H17	-3.213	0.025	0.900
H18	-2.609	1.544	0.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5013	2.5433	3.1651	4.1833	5.2753	1.0872	1.0916	1.0915	2.1956	3.4897	2.7720	3.9515	3.9271	4.8179	6.0956	5.8078	5.0883
C2	1.5013		1.3338	2.5462	3.5658	4.9014	2.1665	2.1450	2.1426	1.0844	2.0692	2.7150	3.2585	3.4844	3.8998	5.6970	5.3271	5.0300
C3	2.5433	1.3338		1.5016	2.5187	3.8765	2.7322	3.2393	3.2549	2.0688	1.0854	2.1499	2.1265	2.7602	2.7206	4.6866	4.1793	4.2064
C4	3.1651	2.5462	1.5016		1.5319	2.5405	2.7893	3.9018	3.9268	3.4909	2.1940	1.0901	1.0943	2.1506	2.1540	3.4927	2.8008	2.7975
C5	4.1833	3.5658	2.5187	1.5319		1.5253	3.7596	5.1027	4.6633	4.4040	2.8737	2.1538	2.1479	1.0921	1.0927	2.1755	2.1693	2.1693
C6	5.2753	4.9014	3.8765	2.5405	1.5253		4.6047	6.1310	5.7863	5.8248	4.2676	2.7705	2.7412	2.1587	2.1562	1.0898	1.0911	1.0912
H7	1.0872	2.1665	2.7322	2.7893	3.7596	4.6047		1.7628	1.7618	3.1008	3.8021	2.0758	3.5805	3.5446	4.5851	5.4554	5.1546	4.2483
H8	1.0916	2.1450	3.2393	3.9018	5.1027	6.1310	1.7628		1.7538	2.5588	4.1047	3.4533	4.4951	4.9582	5.7193	7.0204	6.5526	5.8953
H9	1.0915	2.1426	3.2549	3.9268	4.6633	5.7863	1.7618	1.7538		2.5357	4.1100	3.5576	4.8365	4.1597	5.2773	6.4775	6.4609	5.5798
H10	2.1956	1.0844	2.0688	3.4909	4.4040	5.8248	3.1008	2.5588	2.5357		2.3271	3.7830	4.1068	4.2809	4.5403	6.5592	6.2290	6.0430
H11	3.4897	2.0692	1.0854	2.1940	2.8737	4.2676	3.8021	4.1047	4.1100	2.3271		3.0860	2.5001	3.2248	2.6398	4.9680	4.4454	4.8199
H12	2.7720	2.7150	2.1499	1.0901	2.1538	2.7705	2.0758	3.4533	3.5576	3.7830	3.0860		1.7491	2.4918	3.0519	3.7705	3.1316	2.5827
H13	3.9515	3.2585	2.1265	1.0943	2.1479	2.7412	3.5805	4.4951	4.8365	4.1068	2.5001	1.7491		3.0465	2.5039	3.7478	2.5529	3.0888
H14	3.9271	3.4844	2.7602	2.1506	1.0921	2.1587	3.5446	4.9582	4.1597	4.2809	3.2248	2.4918	3.0465		1.7489	2.5036	3.0694	2.5197
H15	4.8179	3.8998	2.7206	2.1540	1.0927	2.1562	4.5851	5.7193	5.2773	4.5403	2.6398	3.0519	2.5039	1.7489		2.5025	2.5147	3.0680
H16	6.0956	5.6970	4.6866	3.4927	2.1755	1.0898	5.4554	7.0204	6.4775	6.5592	4.9680	3.7705	3.7478	2.5036	2.5025		1.7629	1.7626
H17	5.8078	5.3271	4.1793	2.8008	2.1693	1.0911	5.1546	6.5526	6.4609	6.2290	4.4454	3.1316	2.5529	3.0694	2.5147	1.7629		1.7615
H18	5.0883	5.0300	4.2064	2.7975	2.1693	1.0912	4.2483	5.8953	5.5798	6.0430	4.8199	2.5827	3.0888	2.5197	3.0680	1.7626	1.7615

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.457		C1	C2	H10	115.287
C2	C1	H7	112.669		C2	C1	H8	110.647
C2	C1	H9	110.466		C2	C3	C4	127.697
C2	C3	H11	117.228		C3	C2	H10	117.256
C3	C4	C5	112.253		C3	C4	H12	111.106
C3	C4	H13	108.995		C4	C3	H11	115.061
C4	C5	C6	112.399		C4	C5	H14	108.928
C4	C5	H15	109.163		C5	C4	H12	109.293
C5	C4	H13	108.594		C5	C6	H16	111.504
C5	C6	H17	110.921		C5	C6	H18	110.922
C6	C5	H14	110.022		C6	C5	H15	109.789
H7	C1	H8	108.006		H7	C1	H9	107.933
H8	C1	H9	106.900		H12	C4	H13	106.399
H14	C5	H16	94.134		H16	C6	H17	107.867
H16	C6	H18	107.829		H17	C6	H18	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability