CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCSD/cc-pVTZ

	hartrees
Energy at 0K	-235.357008
Energy at 298.15K
HF Energy	-234.259908
Nuclear repulsion energy	231.559657

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD/cc-pVTZ

A	B	C
0.27927	0.05142	0.04897

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

Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.668	0.867
C2	-0.005	-0.668	0.867
C3	-0.005	1.586	-0.323
C4	0.005	-1.586	-0.323
C5	-1.295	2.409	-0.395
C6	1.295	-2.409	-0.395
H7	0.001	1.167	1.831
H8	-0.001	-1.167	1.831
H9	0.125	1.025	-1.248
H10	-0.125	-1.025	-1.248
H11	0.847	2.267	-0.249
H12	-0.847	-2.267	-0.249
H13	-1.271	3.109	-1.231
H14	-2.161	1.758	-0.518
H15	-1.440	2.984	0.521
H16	1.271	-3.109	-1.231
H17	2.161	-1.758	-0.518
H18	1.440	-2.984	0.521

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3358	1.5029	2.5488	2.5127	3.5667	1.0859	2.0729	2.1478	2.7120	2.1239	3.2536	3.4621	2.7926	2.7520	4.5015	3.5281	3.9387
C2	1.3358		2.5488	1.5029	3.5667	2.5127	2.0729	1.0859	2.7120	2.1478	3.2536	2.1239	4.5015	3.5281	3.9387	3.4621	2.7926	2.7520
C3	1.5029	2.5488		3.1725	1.5315	4.2022	2.1944	3.4958	1.0895	2.7731	1.0935	3.9448	2.1780	2.1713	2.1739	4.9495	3.9893	4.8672
C4	2.5488	1.5029	3.1725		4.2022	1.5315	3.4958	2.1944	2.7731	1.0895	3.9448	1.0935	4.9495	3.9893	4.8672	2.1780	2.1713	2.1739
C5	2.5127	3.5667	1.5315	4.2022		5.4702	2.8591	4.4065	2.1588	3.7271	2.1518	4.6997	1.0905	1.0905	1.0913	6.1426	5.4151	6.1160
C6	3.5667	2.5127	4.2022	1.5315	5.4702		4.4065	2.8591	3.7271	2.1588	4.6997	2.1518	6.1426	5.4151	6.1160	1.0905	1.0905	1.0913
H7	1.0859	2.0729	2.1944	3.4958	2.8591	4.4065		2.3342	3.0846	3.7818	2.5008	4.1036	3.8419	3.2464	2.6630	5.4103	4.3290	4.5846
H8	2.0729	1.0859	3.4958	2.1944	4.4065	2.8591	2.3342		3.7818	3.0846	4.1036	2.5008	5.4103	4.3290	4.5846	3.8419	3.2464	2.6630
H9	2.1478	2.7120	1.0895	2.7731	2.1588	3.7271	3.0846	3.7818		2.0660	1.7492	3.5753	2.5083	2.5094	3.0689	4.2902	3.5247	4.5754
H10	2.7120	2.1478	2.7731	1.0895	3.7271	2.1588	3.7818	3.0846	2.0660		3.5753	1.7492	4.2902	3.5247	4.5754	2.5083	2.5094	3.0689
H11	2.1239	3.2536	1.0935	3.9448	2.1518	4.6997	2.5008	4.1036	1.7492	3.5753		4.8403	2.4816	3.0628	2.5180	5.4812	4.2424	5.3403
H12	3.2536	2.1239	3.9448	1.0935	4.6997	2.1518	4.1036	2.5008	3.5753	1.7492	4.8403		5.4812	4.2424	5.3403	2.4816	3.0628	2.5180
H13	3.4621	4.5015	2.1780	4.9495	1.0905	6.1426	3.8419	5.4103	2.5083	4.2902	2.4816	5.4812		1.7679	1.7646	6.7174	5.9977	6.8952
H14	2.7926	3.5281	2.1713	3.9893	1.0905	5.4151	3.2464	4.3290	2.5094	3.5247	3.0628	4.2424	1.7679		1.7617	5.9977	5.5714	6.0444
H15	2.7520	3.9387	2.1739	4.8672	1.0913	6.1160	2.6630	4.5846	3.0689	4.5754	2.5180	5.3403	1.7646	1.7617		6.8952	6.0444	6.6267
H16	4.5015	3.4621	4.9495	2.1780	6.1426	1.0905	5.4103	3.8419	4.2902	2.5083	5.4812	2.4816	6.7174	5.9977	6.8952		1.7679	1.7646
H17	3.5281	2.7926	3.9893	2.1713	5.4151	1.0905	4.3290	3.2464	3.5247	2.5094	4.2424	3.0628	5.9977	5.5714	6.0444	1.7679		1.7617
H18	3.9387	2.7520	4.8672	2.1739	6.1160	1.0913	4.5846	2.6630	4.5754	3.0689	5.3403	2.5180	6.8952	6.0444	6.6267	1.7646	1.7617

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.660	C1	C2	H8	117.367
C1	C3	C5	111.798	C1	C3	H9	110.886
C1	C3	H11	108.750	C2	C1	C3	127.660
C2	C1	H7	117.367	C2	C4	C6	111.798
C2	C4	H10	110.886	C2	C4	H12	108.750
C3	C1	H7	114.960	C3	C5	H13	111.226
C3	C5	H14	110.682	C3	C5	H15	110.846
C4	C2	H8	114.960	C4	C6	H16	111.226
C4	C6	H17	110.682	C4	C6	H18	110.846
C5	C3	H9	109.755	C5	C3	H11	108.978
C6	C4	H10	109.755	C6	C4	H12	108.978
H9	C3	H11	106.509	H10	C4	H12	106.509
H13	C5	H14	108.305	H13	C5	H15	107.957
H14	C5	H15	107.695	H16	C6	H17	108.305
H16	C6	H18	107.957	H17	C6	H18	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: CCSD/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 ((Z)-hex-3-ene)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)