CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-233.393271
Energy at 298.15K
Nuclear repulsion energy

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 CISD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CISD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
C2	0.000	0.000	0.665
C3	1.244	0.000	-1.532
C4	-1.244	0.000	1.532
C5	1.351	-1.305	-2.363
C6	-1.351	1.305	2.363
H7	-0.945	-0.026	-1.201
H8	0.945	0.026	1.201
H9	1.220	0.858	-2.210
H10	2.128	0.106	-0.899
H11	-1.220	-0.858	2.210
H12	-2.128	-0.106	0.899
H13	2.240	-1.291	-2.997
H14	1.410	-2.167	-1.697
H15	0.474	-1.424	-3.002
H16	-2.240	1.291	2.997
H17	-1.410	2.167	1.697
H18	-0.474	1.424	3.002

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3290	1.5161	2.5239	2.5331	3.5635	1.0871	2.0914	2.1478	2.1436	3.2385	2.6428	3.4822	2.7837	2.7774	4.4825	3.5013	3.9615
C2	1.3290		2.5239	1.5161	3.5635	2.5331	2.0914	1.0871	3.2385	2.6428	2.1478	2.1436	4.4825	3.5013	3.9615	3.4822	2.7837	2.7774
C3	1.5161	2.5239		3.9461	1.5515	4.8591	2.2138	2.7491	1.0940	1.0929	4.5614	4.1578	2.1925	2.1796	2.1865	5.8579	4.7075	5.0526
C4	2.5239	1.5161	3.9461		4.8591	1.5515	2.7491	2.2138	4.5614	4.1578	1.0940	1.0929	5.8579	4.7075	5.0526	2.1925	2.1796	2.1865
C5	2.5331	3.5635	1.5515	4.8591		6.0385	2.8746	3.8264	2.1727	2.1770	5.2658	4.9182	1.0916	1.0908	1.0919	6.9553	6.0139	6.2900
C6	3.5635	2.5331	4.8591	1.5515	6.0385		3.8264	2.8746	5.2658	4.9182	2.1727	2.1770	6.9553	6.0139	6.2900	1.0916	1.0908	1.0919
H7	1.0871	2.0914	2.2138	2.7491	2.8746	3.8264		3.0570	2.5470	3.0910	3.5218	2.4113	3.8695	3.2212	2.6852	4.5864	3.6635	4.4706
H8	2.0914	1.0871	2.7491	2.2138	3.8264	2.8746	3.0570		3.5218	2.4113	2.5470	3.0910	4.5864	3.6635	4.4706	3.8695	3.2212	2.6852
H9	2.1478	3.2385	1.0940	4.5614	2.1727	5.2658	2.5470	3.5218		1.7637	5.3325	4.6694	2.5055	3.0740	2.5277	6.2670	4.8881	5.5093
H10	2.1436	2.6428	1.0929	4.1578	2.1770	4.9182	3.0910	2.4113	1.7637		4.6694	4.6252	2.5233	2.5137	3.0821	5.9720	4.8480	4.8704
H11	3.2385	2.1478	4.5614	1.0940	5.2658	2.1727	3.5218	2.5470	5.3325	4.6694		1.7637	6.2670	4.8881	5.5093	2.5055	3.0740	2.5277
H12	2.6428	2.1436	4.1578	1.0929	4.9182	2.1770	2.4113	3.0910	4.6694	4.6252	1.7637		5.9720	4.8480	4.8704	2.5233	2.5137	3.0821
H13	3.4822	4.4825	2.1925	5.8579	1.0916	6.9553	3.8695	4.5864	2.5055	2.5233	6.2670	5.9720		1.7743	1.7714	7.9165	6.8784	7.1219
H14	2.7837	3.5013	2.1796	4.7075	1.0908	6.0139	3.2212	3.6635	3.0740	2.5137	4.8881	4.8480	1.7743		1.7696	6.8784	6.1847	6.2063
H15	2.7774	3.9615	2.1865	5.0526	1.0919	6.2900	2.6852	4.4706	2.5277	3.0821	5.5093	4.8704	1.7714	1.7696		7.1219	6.2063	6.7118
H16	4.4825	3.4822	5.8579	2.1925	6.9553	1.0916	4.5864	3.8695	6.2670	5.9720	2.5055	2.5233	7.9165	6.8784	7.1219		1.7743	1.7714
H17	3.5013	2.7837	4.7075	2.1796	6.0139	1.0908	3.6635	3.2212	4.8881	4.8480	3.0740	2.5137	6.8784	6.1847	6.2063	1.7743		1.7696
H18	3.9615	2.7774	5.0526	2.1865	6.2900	1.0919	4.4706	2.6852	5.5093	4.8704	2.5277	3.0821	7.1219	6.2063	6.7118	1.7714	1.7696

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.893	C1	C2	H8	119.564
C1	C3	C5	111.325	C1	C3	H9	109.690
C1	C3	H10	109.425	C2	C1	C3	124.893
C2	C1	H7	119.564	C2	C4	C6	111.325
C2	C4	H11	109.690	C2	C4	H12	109.425
C3	C1	H7	115.526	C3	C5	H13	110.899
C3	C5	H14	109.927	C3	C5	H15	110.404
C4	C2	H8	115.526	C4	C6	H16	110.899
C4	C6	H17	109.927	C4	C6	H18	110.404
C5	C3	H9	109.208	C5	C3	H10	109.605
C6	C4	H11	109.208	C6	C4	H12	109.605
H9	C3	H10	107.507	H11	C4	H12	107.507
H13	C5	H14	108.775	H13	C5	H15	108.440
H14	C5	H15	108.333	H16	C6	H17	108.775
H16	C6	H18	108.440	H17	C6	H18	108.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/3-21G*

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 ((E)-hex-3-ene)

using model chemistry: CISD/3-21G*

States and conformations

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