CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-235.853955
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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.226	0.000	-1.542
C4	-1.226	0.000	1.542
C5	1.309	-1.237	-2.452
C6	-1.309	1.237	2.452
H7	-0.958	-0.015	-1.194
H8	0.958	0.015	1.194
H9	1.224	0.901	-2.173
H10	2.125	0.061	-0.916
H11	-1.224	-0.901	2.173
H12	-2.125	-0.061	0.916
H13	2.193	-1.193	-3.099
H14	1.366	-2.156	-1.859
H15	0.426	-1.313	-3.099
H16	-2.193	1.193	3.099
H17	-1.366	2.156	1.859
H18	-0.426	1.313	3.099

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3355	1.5057	2.5270	2.5356	3.6028	1.0931	2.0938	2.1394	2.1405	3.2221	2.6510	3.4848	2.8166	2.7952	4.5190	3.5914	4.0112
C2	1.3355		2.5270	1.5057	3.6028	2.5356	2.0938	1.0931	3.2221	2.6510	2.1394	2.1405	4.5190	3.5914	4.0112	3.4848	2.8166	2.7952
C3	1.5057	2.5270		3.9398	1.5384	4.8900	2.2115	2.7491	1.1005	1.0976	4.5406	4.1562	2.1870	2.1840	2.1876	5.8865	4.7886	5.0977
C4	2.5270	1.5057	3.9398		4.8900	1.5384	2.7491	2.2115	4.5406	4.1562	1.1005	1.0976	5.8865	4.7886	5.0977	2.1870	2.1840	2.1876
C5	2.5356	3.6028	1.5384	4.8900		6.0856	2.8667	3.8712	2.1585	2.1709	5.2844	4.9520	1.0962	1.0957	1.0968	6.9992	6.1038	6.3502
C6	3.6028	2.5356	4.8900	1.5384	6.0856		3.8712	2.8667	5.2844	4.9520	2.1585	2.1709	6.9992	6.1038	6.3502	1.0962	1.0957	1.0968
H7	1.0931	2.0938	2.2115	2.7491	2.8667	3.8712		3.0618	2.5609	3.0967	3.4922	2.4116	3.8662	3.2293	2.6885	4.6274	3.7680	4.5244
H8	2.0938	1.0931	2.7491	2.2115	3.8712	2.8667	3.0618		3.4922	2.4116	2.5609	3.0967	4.6274	3.7680	4.5244	3.8662	3.2293	2.6885
H9	2.1394	3.2221	1.1005	4.5406	2.1585	5.2844	2.5609	3.4922		1.7608	5.3041	4.6566	2.4866	3.0773	2.5288	6.2894	4.9534	5.5392
H10	2.1405	2.6510	1.0976	4.1562	2.1709	4.9520	3.0967	2.4116	1.7608		4.6566	4.6299	2.5186	2.5265	3.0885	6.0040	4.9269	4.9184
H11	3.2221	2.1394	4.5406	1.1005	5.2844	2.1585	3.4922	2.5609	5.3041	4.6566		1.7608	6.2894	4.9534	5.5392	2.4866	3.0773	2.5288
H12	2.6510	2.1405	4.1562	1.0976	4.9520	2.1709	2.4116	3.0967	4.6566	4.6299	1.7608		6.0040	4.9269	4.9184	2.5186	2.5265	3.0885
H13	3.4848	4.5190	2.1870	5.8865	1.0962	6.9992	3.8662	4.6274	2.4866	2.5186	6.2894	6.0040		1.7752	1.7712	7.9590	6.9614	7.1796
H14	2.8166	3.5914	2.1840	4.7886	1.0957	6.1038	3.2293	3.7680	3.0773	2.5265	4.9534	4.9269	1.7752		1.7697	6.9614	6.3150	6.3102
H15	2.7952	4.0112	2.1876	5.0977	1.0968	6.3502	2.6885	4.5244	2.5288	3.0885	5.5392	4.9184	1.7712	1.7697		7.1796	6.3102	6.7840
H16	4.5190	3.4848	5.8865	2.1870	6.9992	1.0962	4.6274	3.8662	6.2894	6.0040	2.4866	2.5186	7.9590	6.9614	7.1796		1.7752	1.7712
H17	3.5914	2.8166	4.7886	2.1840	6.1038	1.0957	3.7680	3.2293	4.9534	4.9269	3.0773	2.5265	6.9614	6.3150	6.3102	1.7752		1.7697
H18	4.0112	2.7952	5.0977	2.1876	6.3502	1.0968	4.5244	2.6885	5.5392	4.9184	2.5288	3.0885	7.1796	6.3102	6.7840	1.7712	1.7697

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	125.492	C1	C2	H8	118.778
C1	C3	C5	112.807	C1	C3	H9	109.360
C1	C3	H10	109.626	C2	C1	C3	125.492
C2	C1	H7	118.778	C2	C4	C6	112.807
C2	C4	H11	109.360	C2	C4	H12	109.626
C3	C1	H7	115.725	C3	C5	H13	111.111
C3	C5	H14	110.904	C3	C5	H15	111.126
C4	C2	H8	115.725	C4	C6	H16	111.111
C4	C6	H17	110.904	C4	C6	H18	111.126
C5	C3	H9	108.626	C5	C3	H10	109.756
C6	C4	H11	108.626	C6	C4	H12	109.756
H9	C3	H10	106.461	H11	C4	H12	106.461
H13	C5	H14	108.175	H13	C5	H15	107.735
H14	C5	H15	107.641	H16	C6	H17	108.175
H16	C6	H18	107.735	H17	C6	H18	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

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