CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-235.129783
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/6-31G**

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
C2	0.000	0.000	0.669
C3	1.234	0.000	-1.531
C4	-1.234	0.000	1.531
C5	1.322	-1.243	-2.423
C6	-1.322	1.243	2.423
H7	-0.953	-0.017	-1.196
H8	0.953	0.017	1.196
H9	1.238	0.894	-2.163
H10	2.121	0.063	-0.895
H11	-1.238	-0.894	2.163
H12	-2.121	-0.063	0.895
H13	2.213	-1.215	-3.052
H14	1.361	-2.149	-1.816
H15	0.451	-1.316	-3.076
H16	-2.213	1.215	3.052
H17	-1.361	2.149	1.816
H18	-0.451	1.316	3.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3390	1.5051	2.5230	2.5236	3.5857	1.0886	2.0948	2.1363	2.1334	3.2182	2.6357	3.4716	2.7899	2.7797	4.4974	3.5561	3.9956
C2	1.3390		2.5230	1.5051	3.5857	2.5236	2.0948	1.0886	3.2182	2.6357	2.1363	2.1334	4.4974	3.5561	3.9956	3.4716	2.7899	2.7797
C3	1.5051	2.5230		3.9331	1.5325	4.8698	2.2123	2.7417	1.0952	1.0932	4.5342	4.1402	2.1791	2.1712	2.1754	5.8624	4.7491	5.0791
C4	2.5230	1.5051	3.9331		4.8698	1.5325	2.7417	2.2123	4.5342	4.1402	1.0952	1.0932	5.8624	4.7491	5.0791	2.1791	2.1712	2.1754
C5	2.5236	3.5857	1.5325	4.8698		6.0547	2.8611	3.8497	2.1550	2.1629	5.2640	4.9248	1.0911	1.0909	1.0918	6.9657	6.0558	6.3193
C6	3.5857	2.5236	4.8698	1.5325	6.0547		3.8497	2.8611	5.2640	4.9248	2.1550	2.1629	6.9657	6.0558	6.3193	1.0911	1.0909	1.0918
H7	1.0886	2.0948	2.2123	2.7417	2.8611	3.8497		3.0583	2.5621	3.0890	3.4837	2.3951	3.8605	3.2069	2.6819	4.5994	3.7317	4.5033
H8	2.0948	1.0886	2.7417	2.2123	3.8497	2.8611	3.0583		3.4837	2.3951	2.5621	3.0890	4.5994	3.7317	4.5033	3.8605	3.2069	2.6819
H9	2.1363	3.2182	1.0952	4.5342	2.1550	5.2640	2.5621	3.4837		1.7550	5.2960	4.6417	2.4879	3.0653	2.5177	6.2623	4.9154	5.5209
H10	2.1334	2.6357	1.0932	4.1402	2.1629	4.9248	3.0890	2.3951	1.7550		4.6417	4.6048	2.5094	2.5130	3.0738	5.9738	4.8806	4.8938
H11	3.2182	2.1363	4.5342	1.0952	5.2640	2.1550	3.4837	2.5621	5.2960	4.6417		1.7550	6.2623	4.9154	5.5209	2.4879	3.0653	2.5177
H12	2.6357	2.1334	4.1402	1.0932	4.9248	2.1629	2.3951	3.0890	4.6417	4.6048	1.7550		5.9738	4.8806	4.8938	2.5094	2.5130	3.0738
H13	3.4716	4.4974	2.1791	5.8624	1.0911	6.9657	3.8605	4.5994	2.4879	2.5094	6.2623	5.9738		1.7686	1.7654	7.9223	6.9128	7.1457
H14	2.7899	3.5561	2.1712	4.7491	1.0909	6.0558	3.2069	3.7317	3.0653	2.5130	4.9154	4.8806	1.7686		1.7640	6.9128	6.2503	6.2624
H15	2.7797	3.9956	2.1754	5.0791	1.0918	6.3193	2.6819	4.5033	2.5177	3.0738	5.5209	4.8938	1.7654	1.7640		7.1457	6.2624	6.7521
H16	4.4974	3.4716	5.8624	2.1791	6.9657	1.0911	4.5994	3.8605	6.2623	5.9738	2.4879	2.5094	7.9223	6.9128	7.1457		1.7686	1.7654
H17	3.5561	2.7899	4.7491	2.1712	6.0558	1.0909	3.7317	3.2069	4.9154	4.8806	3.0653	2.5130	6.9128	6.2503	6.2624	1.7686		1.7640
H18	3.9956	2.7797	5.0791	2.1754	6.3193	1.0918	4.5033	2.6819	5.5209	4.8938	2.5177	3.0738	7.1457	6.2624	6.7521	1.7654	1.7640

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	124.924	C1	C2	H8	118.926
C1	C3	C5	112.358	C1	C3	H9	109.473
C1	C3	H10	109.362	C2	C1	C3	124.924
C2	C1	H7	118.926	C2	C4	C6	112.358
C2	C4	H11	109.473	C2	C4	H12	109.362
C3	C1	H7	116.143	C3	C5	H13	111.197
C3	C5	H14	110.580	C3	C5	H15	110.864
C4	C2	H8	116.143	C4	C6	H16	111.197
C4	C6	H17	110.580	C4	C6	H18	110.864
C5	C3	H9	109.054	C5	C3	H10	109.791
C6	C4	H11	109.054	C6	C4	H12	109.791
H9	C3	H10	106.637	H11	C4	H12	106.637
H13	C5	H14	108.293	H13	C5	H15	107.949
H14	C5	H15	107.834	H16	C6	H17	108.293
H16	C6	H18	107.949	H17	C6	H18	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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