CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-233.501823
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 QCISD/3-21G*

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.672
C2	0.000	0.000	0.672
C3	1.254	0.000	-1.542
C4	-1.254	0.000	1.542
C5	1.367	-1.316	-2.373
C6	-1.367	1.316	2.373
H7	-0.952	-0.030	-1.213
H8	0.952	0.030	1.213
H9	1.231	0.863	-2.228
H10	2.142	0.109	-0.900
H11	-1.231	-0.863	2.228
H12	-2.142	-0.109	0.900
H13	2.265	-1.303	-3.008
H14	1.424	-2.181	-1.697
H15	0.484	-1.438	-3.018
H16	-2.265	1.303	3.008
H17	-1.424	2.181	1.697
H18	-0.484	1.438	3.018

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3439	1.5262	2.5444	2.5490	3.5884	1.0958	2.1120	2.1636	2.1570	3.2663	2.6592	3.5052	2.7992	2.7941	4.5136	3.5209	3.9899
C2	1.3439		2.5444	1.5262	3.5884	2.5490	2.1120	1.0958	3.2663	2.6592	2.1636	2.1570	4.5136	3.5209	3.9899	3.5052	2.7992	2.7941
C3	1.5262	2.5444		3.9750	1.5611	4.8922	2.2309	2.7716	1.1022	1.1015	4.5970	4.1842	2.2068	2.1930	2.1996	5.8979	4.7350	5.0878
C4	2.5444	1.5262	3.9750		4.8922	1.5611	2.7716	2.2309	4.5970	4.1842	1.1022	1.1015	5.8979	4.7350	5.0878	2.2068	2.1930	2.1996
C5	2.5490	3.5884	1.5611	4.8922		6.0780	2.8953	3.8531	2.1881	2.1917	5.3038	4.9485	1.0997	1.0990	1.1000	7.0012	6.0492	6.3312
C6	3.5884	2.5490	4.8922	1.5611	6.0780		3.8531	2.8953	5.3038	4.9485	2.1881	2.1917	7.0012	6.0492	6.3312	1.0997	1.0990	1.1000
H7	1.0958	2.1120	2.2309	2.7716	2.8953	3.8531		3.0849	2.5681	3.1135	3.5510	2.4260	3.8982	3.2418	2.7030	4.6172	3.6849	4.5029
H8	2.1120	1.0958	2.7716	2.2309	3.8531	2.8953	3.0849		3.5510	2.4260	2.5681	3.1135	4.6172	3.6849	4.5029	3.8982	3.2418	2.7030
H9	2.1636	3.2663	1.1022	4.5970	2.1881	5.3038	2.5681	3.5510		1.7779	5.3753	4.7018	2.5232	3.0954	2.5445	6.3116	4.9188	5.5494
H10	2.1570	2.6592	1.1015	4.1842	2.1917	4.9485	3.1135	2.4260	1.7779		4.7018	4.6520	2.5405	2.5289	3.1029	6.0101	4.8739	4.9006
H11	3.2663	2.1636	4.5970	1.1022	5.3038	2.1881	3.5510	2.5681	5.3753	4.7018		1.7779	6.3116	4.9188	5.5494	2.5232	3.0954	2.5445
H12	2.6592	2.1570	4.1842	1.1015	4.9485	2.1917	2.4260	3.1135	4.7018	4.6520	1.7779		6.0101	4.8739	4.9006	2.5405	2.5289	3.1029
H13	3.5052	4.5136	2.2068	5.8979	1.0997	7.0012	3.8982	4.6172	2.5232	2.5405	6.3116	6.0101		1.7881	1.7856	7.9694	6.9201	7.1687
H14	2.7992	3.5209	2.1930	4.7350	1.0990	6.0492	3.2418	3.6849	3.0954	2.5289	4.9188	4.8739	1.7881		1.7833	6.9201	6.2176	6.2428
H15	2.7941	3.9899	2.1996	5.0878	1.1000	6.3312	2.7030	4.5029	2.5445	3.1029	5.5494	4.9006	1.7856	1.7833		7.1687	6.2428	6.7563
H16	4.5136	3.5052	5.8979	2.2068	7.0012	1.0997	4.6172	3.8982	6.3116	6.0101	2.5232	2.5405	7.9694	6.9201	7.1687		1.7881	1.7856
H17	3.5209	2.7992	4.7350	2.1930	6.0492	1.0990	3.6849	3.2418	4.9188	4.8739	3.0954	2.5289	6.9201	6.2176	6.2428	1.7881		1.7833
H18	3.9899	2.7941	5.0878	2.1996	6.3312	1.1000	4.5029	2.7030	5.5494	4.9006	2.5445	3.1029	7.1687	6.2428	6.7563	1.7856	1.7833

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	124.761	C1	C2	H8	119.582
C1	C3	C5	111.303	C1	C3	H9	109.752
C1	C3	H10	109.276	C2	C1	C3	124.761
C2	C1	H7	119.582	C2	C4	C6	111.303
C2	C4	H11	109.752	C2	C4	H12	109.276
C3	C1	H7	115.635	C3	C5	H13	110.879
C3	C5	H14	109.843	C3	C5	H15	110.298
C4	C2	H8	115.635	C4	C6	H16	110.879
C4	C6	H17	109.843	C4	C6	H18	110.298
C5	C3	H9	109.277	C5	C3	H10	109.593
C6	C4	H11	109.277	C6	C4	H12	109.593
H9	C3	H10	107.563	H11	C4	H12	107.563
H13	C5	H14	108.838	H13	C5	H15	108.540
H14	C5	H15	108.386	H16	C6	H17	108.838
H16	C6	H18	108.540	H17	C6	H18	108.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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