CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-235.248450
Energy at 298.15K
HF Energy	-234.205447
Nuclear repulsion energy	228.040103

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)

A	B	C
0.44499	0.04173	0.04097

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.067	-0.194	-0.444
C2	2.034	-0.193	0.400
C3	0.771	0.602	0.214
C4	-0.470	-0.294	0.103
C5	-1.767	0.503	-0.047
C6	-2.999	-0.396	-0.161
H7	3.063	0.412	-1.345
H8	3.950	-0.796	-0.265
H9	2.076	-0.817	1.291
H10	0.639	1.284	1.063
H11	0.858	1.226	-0.682
H12	-0.351	-0.968	-0.753
H13	-0.537	-0.934	0.992
H14	-1.879	1.175	0.812
H15	-1.696	1.145	-0.932
H16	-3.914	0.190	-0.267
H17	-2.921	-1.057	-1.030
H18	-3.106	-1.027	0.726

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3336	2.5173	3.5800	4.8994	6.0751	1.0852	1.0835	2.0928	3.2174	2.6367	3.5172	3.9489	5.2832	4.9712	6.9937	6.0777	6.3375
C2	1.3336		1.5042	2.5239	3.8899	5.0682	2.1137	2.1153	1.0885	2.1373	2.1374	2.7602	2.7405	4.1659	4.1809	5.9983	5.2294	5.2179
C3	2.5173	1.5042		1.5345	2.5527	3.9174	2.7783	3.5054	2.2084	1.0974	1.0954	2.1581	2.1619	2.7764	2.7736	4.7278	4.2340	4.2364
C4	3.5800	2.5239	1.5345		1.5297	2.5444	3.8828	4.4631	2.8579	2.1544	2.1656	1.0961	1.0970	2.1557	2.1556	3.4980	2.8058	2.8062
C5	4.8994	3.8899	2.5527	1.5297		1.5298	5.0020	5.8661	4.2778	2.7616	2.7953	2.1610	2.1578	1.0961	1.0960	2.1816	2.1755	2.1756
C6	6.0751	5.0682	3.9174	2.5444	1.5298		6.2288	6.9604	5.2952	4.1895	4.2160	2.7730	2.7709	2.1611	2.1607	1.0928	1.0938	1.0938
H7	1.0852	2.1137	2.7783	3.8828	5.0020	6.2288		1.8464	3.0707	3.5265	2.4424	3.7292	4.4976	5.4461	4.8329	7.0636	6.1698	6.6646
H8	1.0835	2.1153	3.5054	4.4631	5.8661	6.9604	1.8464		2.4355	4.1295	3.7177	4.3311	4.6611	6.2464	6.0070	7.9255	6.9179	7.1286
H9	2.0928	1.0885	2.2084	2.8579	4.2778	5.2952	3.0707	2.4355		2.5556	3.0904	3.1766	2.6328	4.4542	4.7979	6.2713	5.5151	5.2172
H10	3.2174	2.1373	1.0974	2.1544	2.7616	4.1895	3.5265	4.1295	2.5556		1.7602	3.0577	2.5112	2.5325	3.0741	4.8678	4.7466	4.4134
H11	2.6367	2.1374	1.0954	2.1656	2.7953	4.2160	2.4424	3.7177	3.0904	1.7602		2.5057	3.0679	3.1187	2.5670	4.9007	4.4283	4.7719
H12	3.5172	2.7602	2.1581	1.0961	2.1610	2.7730	3.7292	4.3311	3.1766	3.0577	2.5057		1.7551	3.0627	2.5118	3.7788	2.5869	3.1280
H13	3.9489	2.7405	2.1619	1.0970	2.1578	2.7709	4.4976	4.6611	2.6328	2.5112	3.0679	1.7551		2.5062	3.0606	3.7758	3.1282	2.5846
H14	5.2832	4.1659	2.7764	2.1557	1.0961	2.1611	5.4461	6.2464	4.4542	2.5325	3.1187	3.0627	2.5062		1.7542	2.5055	3.0755	2.5225
H15	4.9712	4.1809	2.7736	2.1556	1.0960	2.1607	4.8329	6.0070	4.7979	3.0741	2.5670	2.5118	3.0606	1.7542		2.5051	2.5218	3.0754
H16	6.9937	5.9983	4.7278	3.4980	2.1816	1.0928	7.0636	7.9255	6.2713	4.8678	4.9007	3.7788	3.7758	2.5055	2.5051		1.7672	1.7671
H17	6.0777	5.2294	4.2340	2.8058	2.1755	1.0938	6.1698	6.9179	5.5151	4.7466	4.4283	2.5869	3.1282	3.0755	2.5218	1.7672		1.7657
H18	6.3375	5.2179	4.2364	2.8062	2.1756	1.0938	6.6646	7.1286	5.2172	4.4134	4.7719	3.1280	2.5846	2.5225	3.0754	1.7671	1.7657

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	124.907	C1	C2	H9	119.202
C2	C1	H7	121.486	C2	C1	H8	121.784
C2	C3	C4	112.315	C2	C3	H10	109.488
C2	C3	H11	109.615	C3	C2	H9	115.883
C3	C4	C5	112.835	C3	C4	H12	109.104
C3	C4	H13	109.353	C4	C3	H10	108.745
C4	C3	H11	109.740	C4	C5	C6	112.541
C4	C5	H14	109.254	C4	C5	H15	109.247
C5	C4	H12	109.667	C5	C4	H13	109.363
C5	C6	H16	111.485	C5	C6	H17	110.942
C5	C6	H18	110.951	C6	C5	H14	109.666
C6	C5	H15	109.635	H7	C1	H8	116.730
H10	C3	H11	106.780	H12	C4	H13	106.307
H14	C5	H15	106.303	H16	C6	H17	107.837
H16	C6	H18	107.830	H17	C6	H18	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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