CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.155974
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 MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
C2	0.000	0.000	0.671
C3	1.230	0.000	-1.528
C4	-1.230	0.000	1.528
C5	1.348	-1.281	-2.359
C6	-1.348	1.281	2.359
H7	-0.958	-0.026	-1.194
H8	0.958	0.026	1.194
H9	1.206	0.865	-2.202
H10	2.115	0.117	-0.894
H11	-1.206	-0.865	2.202
H12	-2.115	-0.117	0.894
H13	2.235	-1.260	-2.997
H14	1.416	-2.154	-1.706
H15	0.474	-1.411	-3.002
H16	-2.235	1.260	2.997
H17	-1.416	2.154	1.706
H18	-0.474	1.411	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		1.3412	1.4995	2.5195	2.5115	3.5545	1.0924	2.0969	2.1326	2.1298	3.2332	2.6333	3.4637	2.7778	2.7665	4.4762	3.5059	3.9632
C2	1.3412		2.5195	1.4995	3.5545	2.5115	2.0969	1.0924	3.2332	2.6333	2.1326	2.1298	4.4762	3.5059	3.9632	3.4637	2.7778	2.7665
C3	1.4995	2.5195		3.9235	1.5312	4.8369	2.2138	2.7363	1.0968	1.0950	4.5383	4.1315	2.1809	2.1694	2.1761	5.8374	4.7009	5.0421
C4	2.5195	1.4995	3.9235		4.8369	1.5312	2.7363	2.2138	4.5383	4.1315	1.0968	1.0950	5.8374	4.7009	5.0421	2.1809	2.1694	2.1761
C5	2.5115	3.5545	1.5312	4.8369		6.0072	2.8721	3.8059	2.1569	2.1652	5.2434	4.8914	1.0931	1.0923	1.0932	6.9269	5.9965	6.2697
C6	3.5545	2.5115	4.8369	1.5312	6.0072		3.8059	2.8721	5.2434	4.8914	2.1569	2.1652	6.9269	5.9965	6.2697	1.0931	1.0923	1.0932
H7	1.0924	2.0969	2.2138	2.7363	2.8721	3.8059		3.0630	2.5485	3.0911	3.5069	2.3890	3.8691	3.2287	2.6904	4.5668	3.6571	4.4625
H8	2.0969	1.0924	2.7363	2.2138	3.8059	2.8721	3.0630		3.5069	2.3890	2.5485	3.0911	4.5668	3.6571	4.4625	3.8691	3.2287	2.6904
H9	2.1326	3.2332	1.0968	4.5383	2.1569	5.2434	2.5485	3.5069		1.7593	5.3108	4.6452	2.4921	3.0672	2.5219	6.2471	4.8788	5.4958
H10	2.1298	2.6333	1.0950	4.1315	2.1652	4.8914	3.0911	2.3890	1.7593		4.6452	4.5981	2.5172	2.5113	3.0778	5.9472	4.8345	4.8538
H11	3.2332	2.1326	4.5383	1.0968	5.2434	2.1569	3.5069	2.5485	5.3108	4.6452		1.7593	6.2471	4.8788	5.4958	2.4921	3.0672	2.5219
H12	2.6333	2.1298	4.1315	1.0950	4.8914	2.1652	2.3890	3.0911	4.6452	4.5981	1.7593		5.9472	4.8345	4.8538	2.5172	2.5113	3.0778
H13	3.4637	4.4762	2.1809	5.8374	1.0931	6.9269	3.8691	4.5668	2.4921	2.5172	6.2471	5.9472		1.7714	1.7671	7.8911	6.8633	7.1044
H14	2.7778	3.5059	2.1694	4.7009	1.0923	5.9965	3.2287	3.6571	3.0672	2.5113	4.8788	4.8345	1.7714		1.7664	6.8633	6.1819	6.2007
H15	2.7665	3.9632	2.1761	5.0421	1.0932	6.2697	2.6904	4.4625	2.5219	3.0778	5.4958	4.8538	1.7671	1.7664		7.1044	6.2007	6.7024
H16	4.4762	3.4637	5.8374	2.1809	6.9269	1.0931	4.5668	3.8691	6.2471	5.9472	2.4921	2.5172	7.8911	6.8633	7.1044		1.7714	1.7671
H17	3.5059	2.7778	4.7009	2.1694	5.9965	1.0923	3.6571	3.2287	4.8788	4.8345	3.0672	2.5113	6.8633	6.1819	6.2007	1.7714		1.7664
H18	3.9632	2.7665	5.0421	2.1761	6.2697	1.0932	4.4625	2.6904	5.4958	4.8538	2.5219	3.0778	7.1044	6.2007	6.7024	1.7671	1.7664

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	124.886	C1	C2	H8	118.652
C1	C3	C5	111.925	C1	C3	H9	109.473
C1	C3	H10	109.363	C2	C1	C3	124.886
C2	C1	H7	118.652	C2	C4	C6	111.925
C2	C4	H11	109.473	C2	C4	H12	109.363
C3	C1	H7	116.444	C3	C5	H13	111.320
C3	C5	H14	110.448	C3	C5	H15	110.931
C4	C2	H8	116.444	C4	C6	H16	111.320
C4	C6	H17	110.448	C4	C6	H18	110.931
C5	C3	H9	109.203	C5	C3	H10	109.960
C6	C4	H11	109.203	C6	C4	H12	109.960
H9	C3	H10	106.780	H11	C4	H12	106.780
H13	C5	H14	108.306	H13	C5	H15	107.860
H14	C5	H15	107.849	H16	C6	H17	108.306
H16	C6	H18	107.860	H17	C6	H18	107.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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