CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-235.357539
Energy at 298.15K
HF Energy	-234.259534
Nuclear repulsion energy	228.468074

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

A	B	C
0.44778	0.04186	0.04110

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	3.063	-0.191	-0.444
C2	2.032	-0.193	0.400
C3	0.769	0.597	0.214
C4	-0.470	-0.295	0.101
C5	-1.764	0.502	-0.044
C6	-2.994	-0.394	-0.162
H7	3.052	0.415	-1.342
H8	3.944	-0.791	-0.263
H9	2.080	-0.817	1.288
H10	0.637	1.276	1.063
H11	0.858	1.220	-0.680
H12	-0.353	-0.963	-0.757
H13	-0.537	-0.936	0.985
H14	-1.874	1.168	0.817
H15	-1.692	1.146	-0.925
H16	-3.908	0.192	-0.265
H17	-2.916	-1.049	-1.031
H18	-3.100	-1.027	0.721

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3328	2.5132	3.5763	4.8925	6.0667	1.0832	1.0813	2.0876	3.2109	2.6285	3.5163	3.9443	5.2736	4.9628	6.9835	6.0687	6.3278
C2	1.3328		1.5012	2.5218	3.8842	5.0610	2.1086	2.1105	1.0861	2.1315	2.1311	2.7606	2.7374	4.1572	4.1735	5.9892	5.2216	5.2093
C3	2.5132	1.5012		1.5308	2.5477	3.9093	2.7690	3.4979	2.2072	1.0950	1.0930	2.1535	2.1569	2.7704	2.7670	4.7188	4.2240	4.2269
C4	3.5763	2.5218	1.5308		1.5261	2.5393	3.8721	4.4569	2.8611	2.1489	2.1605	1.0940	1.0949	2.1500	2.1499	3.4913	2.7991	2.7998
C5	4.8925	3.8842	2.5477	1.5261		1.5261	4.9887	5.8566	4.2766	2.7545	2.7917	2.1553	2.1526	1.0938	1.0938	2.1775	2.1699	2.1700
C6	6.0667	5.0610	3.9093	2.5393	1.5261		6.2132	6.9501	5.2940	4.1797	4.2082	2.7661	2.7654	2.1563	2.1560	1.0906	1.0917	1.0918
H7	1.0832	2.1086	2.7690	3.8721	4.9887	6.2132		1.8476	3.0626	3.5154	2.4294	3.7204	4.4862	5.4310	4.8186	7.0465	6.1534	6.6476
H8	1.0813	2.1105	3.4979	4.4569	5.8566	6.9501	1.8476		2.4250	4.1193	3.7071	4.3291	4.6539	6.2334	5.9965	7.9133	6.9080	7.1167
H9	2.0876	1.0861	2.2072	2.8611	4.2766	5.2940	3.0626	2.4250		2.5525	3.0847	3.1818	2.6371	4.4496	4.7939	6.2679	5.5133	5.2156
H10	3.2109	2.1315	1.0950	2.1489	2.7545	4.1797	3.5154	4.1193	2.5525		1.7572	3.0508	2.5058	2.5253	3.0646	4.8572	4.7346	4.4031
H11	2.6285	2.1311	1.0930	2.1605	2.7917	4.2082	2.4294	3.7071	3.0847	1.7572		2.4984	3.0609	3.1153	2.5629	4.8930	4.4178	4.7623
H12	3.5163	2.7606	2.1535	1.0940	2.1553	2.7661	3.7204	4.3291	3.1818	3.0508	2.4984		1.7521	3.0548	2.5045	3.7700	2.5790	3.1200
H13	3.9443	2.7374	2.1569	1.0949	2.1526	2.7654	4.4862	4.6539	2.6371	2.5058	3.0609	1.7521		2.4991	3.0531	3.7684	3.1212	2.5786
H14	5.2736	4.1572	2.7704	2.1500	1.0938	2.1563	5.4310	6.2334	4.4496	2.5253	3.1153	3.0548	2.4991		1.7510	2.5016	3.0686	2.5161
H15	4.9628	4.1735	2.7670	2.1499	1.0938	2.1560	4.8186	5.9965	4.7939	3.0646	2.5629	2.5045	3.0531	1.7510		2.5009	2.5158	3.0684
H16	6.9835	5.9892	4.7188	3.4913	2.1775	1.0906	7.0465	7.9133	6.2679	4.8572	4.8930	3.7700	3.7684	2.5016	2.5009		1.7639	1.7639
H17	6.0687	5.2216	4.2240	2.7991	2.1699	1.0917	6.1534	6.9080	5.5133	4.7346	4.4178	2.5790	3.1212	3.0686	2.5158	1.7639		1.7623
H18	6.3278	5.2093	4.2269	2.7998	2.1700	1.0918	6.6476	7.1167	5.2156	4.4031	4.7623	3.1200	2.5786	2.5161	3.0684	1.7639	1.7623

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	124.844	C1	C2	H9	118.968
C2	C1	H7	121.224	C2	C1	H8	121.565
C2	C3	C4	112.549	C2	C3	H10	109.379
C2	C3	H11	109.456	C3	C2	H9	116.181
C3	C4	C5	112.903	C3	C4	H12	109.127
C3	C4	H13	109.336	C4	C3	H10	108.711
C4	C3	H11	109.725	C4	C5	C6	112.603
C4	C5	H14	109.188	C4	C5	H15	109.177
C5	C4	H12	109.588	C5	C4	H13	109.325
C5	C6	H16	111.566	C5	C6	H17	110.881
C5	C6	H18	110.888	C6	C5	H14	109.684
C6	C5	H15	109.655	H7	C1	H8	117.211
H10	C3	H11	106.855	H12	C4	H13	106.349
H14	C5	H15	106.337	H16	C6	H17	107.861
H16	C6	H18	107.851	H17	C6	H18	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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