CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-232.585491
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 B2PLYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/STO-3G

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	1.266	0.000	-1.539
C4	-1.266	0.000	1.539
C5	1.358	-1.265	-2.448
C6	-1.358	1.265	2.448
H7	-0.954	-0.012	-1.216
H8	0.954	0.012	1.216
H9	1.271	0.899	-2.182
H10	2.157	0.053	-0.890
H11	-1.271	-0.899	2.182
H12	-2.157	-0.053	0.890
H13	2.264	-1.226	-3.070
H14	1.393	-2.179	-1.838
H15	0.484	-1.327	-3.113
H16	-2.264	1.226	3.070
H17	-1.393	2.179	1.838
H18	-0.484	1.327	3.113

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3418	1.5354	2.5471	2.5688	3.6287	1.0994	2.1149	2.1698	2.1684	3.2504	2.6629	3.5190	2.8377	2.8209	4.5411	3.6034	4.0387
C2	1.3418		2.5471	1.5354	3.6287	2.5688	2.1149	1.0994	3.2504	2.6629	2.1698	2.1684	4.5411	3.6034	4.0387	3.5190	2.8377	2.8209
C3	1.5354	2.5471		3.9862	1.5599	4.9374	2.2443	2.7730	1.1054	1.1027	4.5930	4.1978	2.2003	2.2033	2.2024	5.9337	4.8194	5.1442
C4	2.5471	1.5354	3.9862		4.9374	1.5599	2.7730	2.2443	4.5930	4.1978	1.1054	1.1027	5.9337	4.8194	5.1442	2.2003	2.2033	2.2024
C5	2.5688	3.6287	1.5599	4.9374		6.1427	2.9037	3.9008	2.1813	2.1907	5.3368	4.9960	1.1002	1.0998	1.1000	7.0541	6.1477	6.4051
C6	3.6287	2.5688	4.9374	1.5599	6.1427		3.9008	2.9037	5.3368	4.9960	2.1813	2.1907	7.0541	6.1477	6.4051	1.1002	1.0998	1.1000
H7	1.0994	2.1149	2.2443	2.7730	2.9037	3.9008		3.0924	2.5913	3.1288	3.5269	2.4258	3.9076	3.2552	2.7193	4.6494	3.7844	4.5558
H8	2.1149	1.0994	2.7730	2.2443	3.9008	2.9037	3.0924		3.5269	2.4258	2.5913	3.1288	4.6494	3.7844	4.5558	3.9076	3.2552	2.7193
H9	2.1698	3.2504	1.1054	4.5930	2.1813	5.3368	2.5913	3.5269		1.7805	5.3615	4.7006	2.5077	3.0997	2.5376	6.3395	4.9901	5.5949
H10	2.1684	2.6629	1.1027	4.1978	2.1907	4.9960	3.1288	2.4258	1.7805		4.7006	4.6675	2.5290	2.5421	3.1051	6.0499	4.9565	4.9618
H11	3.2504	2.1698	4.5930	1.1054	5.3368	2.1813	3.5269	2.5913	5.3615	4.7006		1.7805	6.3395	4.9901	5.5949	2.5077	3.0997	2.5376
H12	2.6629	2.1684	4.1978	1.1027	4.9960	2.1907	2.4258	3.1288	4.7006	4.6675	1.7805		6.0499	4.9565	4.9618	2.5290	2.5421	3.1051
H13	3.5190	4.5411	2.2003	5.9337	1.1002	7.0541	3.9076	4.6494	2.5077	2.5290	6.3395	6.0499		1.7845	1.7839	8.0131	7.0041	7.2313
H14	2.8377	3.6034	2.2033	4.8194	1.0998	6.1477	3.2552	3.7844	3.0997	2.5421	4.9901	4.9565	1.7845		1.7830	7.0041	6.3462	6.3503
H15	2.8209	4.0387	2.2024	5.1442	1.1000	6.4051	2.7193	4.5558	2.5376	3.1051	5.5949	4.9618	1.7839	1.7830		7.2313	6.3503	6.8365
H16	4.5411	3.5190	5.9337	2.2003	7.0541	1.1002	4.6494	3.9076	6.3395	6.0499	2.5077	2.5290	8.0131	7.0041	7.2313		1.7845	1.7839
H17	3.6034	2.8377	4.8194	2.2033	6.1477	1.0998	3.7844	3.2552	4.9901	4.9565	3.0997	2.5421	7.0041	6.3462	6.3503	1.7845		1.7830
H18	4.0387	2.8209	5.1442	2.2024	6.4051	1.1000	4.5558	2.7193	5.5949	4.9618	2.5376	3.1051	7.2313	6.3503	6.8365	1.7839	1.7830

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	124.428	C1	C2	H8	119.745
C1	C3	C5	112.179	C1	C3	H9	109.420
C1	C3	H10	109.465	C2	C1	C3	124.428
C2	C1	H7	119.745	C2	C4	C6	112.179
C2	C4	H11	109.420	C2	C4	H12	109.465
C3	C1	H7	115.824	C3	C5	H13	110.424
C3	C5	H14	110.682	C3	C5	H15	110.597
C4	C2	H8	115.824	C4	C6	H16	110.424
C4	C6	H17	110.682	C4	C6	H18	110.597
C5	C3	H9	108.654	C5	C3	H10	109.527
C6	C4	H11	108.654	C6	C4	H12	109.527
H9	C3	H10	107.478	H11	C4	H12	107.478
H13	C5	H14	108.409	H13	C5	H15	108.351
H14	C5	H15	108.298	H16	C6	H17	108.409
H16	C6	H18	108.351	H17	C6	H18	108.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/STO-3G

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: B2PLYP/STO-3G

States and conformations

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