CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.575319
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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.238	0.000	-1.534
C4	-1.238	0.000	1.534
C5	1.340	-1.295	-2.383
C6	-1.340	1.295	2.383
H7	-0.950	-0.027	-1.202
H8	0.950	0.027	1.202
H9	1.216	0.866	-2.211
H10	2.130	0.098	-0.904
H11	-1.216	-0.866	2.211
H12	-2.130	-0.098	0.904
H13	2.227	-1.270	-3.026
H14	1.404	-2.170	-1.728
H15	0.455	-1.407	-3.020
H16	-2.227	1.270	3.026
H17	-1.404	2.170	1.728
H18	-0.455	1.407	3.020

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3336	1.5118	2.5254	2.5333	3.5739	1.0908	2.0965	2.1477	2.1456	3.2418	2.6485	3.4843	2.7944	2.7791	4.4958	3.5240	3.9722
C2	1.3336		2.5254	1.5118	3.5739	2.5333	2.0965	1.0908	3.2418	2.6485	2.1477	2.1456	4.4958	3.5240	3.9722	3.4843	2.7944	2.7791
C3	1.5118	2.5254		3.9430	1.5514	4.8650	2.2137	2.7512	1.0993	1.0966	4.5605	4.1593	2.1950	2.1851	2.1907	5.8667	4.7262	5.0584
C4	2.5254	1.5118	3.9430		4.8650	1.5514	2.7512	2.2137	4.5605	4.1593	1.0993	1.0966	5.8667	4.7262	5.0584	2.1950	2.1851	2.1907
C5	2.5333	3.5739	1.5514	4.8650		6.0500	2.8722	3.8403	2.1712	2.1799	5.2745	4.9273	1.0957	1.0947	1.0961	6.9688	6.0367	6.3018
C6	3.5739	2.5333	4.8650	1.5514	6.0500		3.8403	2.8722	5.2745	4.9273	2.1712	2.1799	6.9688	6.0367	6.3018	1.0957	1.0947	1.0961
H7	1.0908	2.0965	2.2137	2.7512	2.8722	3.8403		3.0646	2.5510	3.0973	3.5244	2.4149	3.8691	3.2273	2.6807	4.6032	3.6903	4.4858
H8	2.0965	1.0908	2.7512	2.2137	3.8403	2.8722	3.0646		3.5244	2.4149	2.5510	3.0973	4.6032	3.6903	4.4858	3.8691	3.2273	2.6807
H9	2.1477	3.2418	1.0993	4.5605	2.1712	5.2745	2.5510	3.5244		1.7701	5.3353	4.6721	2.5003	3.0799	2.5296	6.2804	4.9076	5.5178
H10	2.1456	2.6485	1.0966	4.1593	2.1799	4.9273	3.0973	2.4149	1.7701		4.6721	4.6322	2.5274	2.5205	3.0899	5.9836	4.8697	4.8779
H11	3.2418	2.1477	4.5605	1.0993	5.2745	2.1712	3.5244	2.5510	5.3353	4.6721		1.7701	6.2804	4.9076	5.5178	2.5003	3.0799	2.5296
H12	2.6485	2.1456	4.1593	1.0966	4.9273	2.1799	2.4149	3.0973	4.6721	4.6322	1.7701		5.9836	4.8697	4.8779	2.5274	2.5205	3.0899
H13	3.4843	4.4958	2.1950	5.8667	1.0957	6.9688	3.8691	4.6032	2.5003	2.5274	6.2804	5.9836		1.7805	1.7766	7.9325	6.9015	7.1357
H14	2.7944	3.5240	2.1851	4.7262	1.0947	6.0367	3.2273	3.6903	3.0799	2.5205	4.9076	4.8697	1.7805		1.7749	6.9015	6.2190	6.2290
H15	2.7791	3.9722	2.1907	5.0584	1.0961	6.3018	2.6807	4.4858	2.5296	3.0899	5.5178	4.8779	1.7766	1.7749		7.1357	6.2290	6.7249
H16	4.4958	3.4843	5.8667	2.1950	6.9688	1.0957	4.6032	3.8691	6.2804	5.9836	2.5003	2.5274	7.9325	6.9015	7.1357		1.7805	1.7766
H17	3.5240	2.7944	4.7262	2.1851	6.0367	1.0947	3.6903	3.2273	4.9076	4.8697	3.0799	2.5205	6.9015	6.2190	6.2290	1.7805		1.7749
H18	3.9722	2.7791	5.0584	2.1907	6.3018	1.0961	4.4858	2.6807	5.5178	4.8779	2.5296	3.0899	7.1357	6.2290	6.7249	1.7766	1.7749

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	125.015	C1	C2	H8	119.369
C1	C3	C5	111.580	C1	C3	H9	109.670
C1	C3	H10	109.659	C2	C1	C3	125.015
C2	C1	H7	119.369	C2	C4	C6	111.580
C2	C4	H11	109.670	C2	C4	H12	109.659
C3	C1	H7	115.599	C3	C5	H13	110.856
C3	C5	H14	110.134	C3	C5	H15	110.494
C4	C2	H8	115.599	C4	C6	H16	110.856
C4	C6	H17	110.134	C4	C6	H18	110.494
C5	C3	H9	108.790	C5	C3	H10	109.614
C6	C4	H11	108.790	C6	C4	H12	109.614
H9	C3	H10	107.430	H11	C4	H12	107.430
H13	C5	H14	108.754	H13	C5	H15	108.306
H14	C5	H15	108.224	H16	C6	H17	108.754
H16	C6	H18	108.306	H17	C6	H18	108.224

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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