CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-235.393023
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/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

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	1.234	0.000	-1.543
C4	-1.234	0.000	1.543
C5	1.324	-1.248	-2.449
C6	-1.324	1.248	2.449
H7	-0.956	-0.016	-1.202
H8	0.956	0.016	1.202
H9	1.239	0.899	-2.177
H10	2.128	0.060	-0.908
H11	-1.239	-0.899	2.177
H12	-2.128	-0.060	0.908
H13	2.213	-1.209	-3.087
H14	1.374	-2.160	-1.844
H15	0.444	-1.324	-3.099
H16	-2.213	1.209	3.087
H17	-1.374	2.160	1.844
H18	-0.444	1.324	3.099

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3448	1.5102	2.5358	2.5425	3.6124	1.0925	2.1037	2.1462	2.1420	3.2343	2.6516	3.4911	2.8152	2.7993	4.5266	3.5896	4.0212
C2	1.3448		2.5358	1.5102	3.6124	2.5425	2.1037	1.0925	3.2343	2.6516	2.1462	2.1420	4.5266	3.5896	4.0212	3.4911	2.8152	2.7993
C3	1.5102	2.5358		3.9514	1.5446	4.9021	2.2160	2.7588	1.1000	1.0980	4.5563	4.1613	2.1916	2.1853	2.1902	5.8972	4.7893	5.1100
C4	2.5358	1.5102	3.9514		4.9021	1.5446	2.7588	2.2160	4.5563	4.1613	1.1000	1.0980	5.8972	4.7893	5.1100	2.1916	2.1853	2.1902
C5	2.5425	3.6124	1.5446	4.9021		6.1008	2.8751	3.8805	2.1659	2.1748	5.2992	4.9593	1.0955	1.0952	1.0963	7.0131	6.1087	6.3647
C6	3.6124	2.5425	4.9021	1.5446	6.1008		3.8805	2.8751	5.2992	4.9593	2.1659	2.1748	7.0131	6.1087	6.3647	1.0955	1.0952	1.0963
H7	1.0925	2.1037	2.2160	2.7588	2.8751	3.8805		3.0707	2.5699	3.0985	3.5033	2.4143	3.8750	3.2301	2.6957	4.6339	3.7666	4.5332
H8	2.1037	1.0925	2.7588	2.2160	3.8805	2.8751	3.0707		3.5033	2.4143	2.5699	3.0985	4.6339	3.7666	4.5332	3.8750	3.2301	2.6957
H9	2.1462	3.2343	1.1000	4.5563	2.1659	5.2992	2.5699	3.5033		1.7618	5.3222	4.6662	2.4940	3.0799	2.5344	6.3021	4.9581	5.5536
H10	2.1420	2.6516	1.0980	4.1613	2.1748	4.9593	3.0985	2.4143	1.7618		4.6662	4.6292	2.5222	2.5242	3.0899	6.0106	4.9244	4.9264
H11	3.2343	2.1462	4.5563	1.1000	5.2992	2.1659	3.5033	2.5699	5.3222	4.6662		1.7618	6.3021	4.9581	5.5536	2.4940	3.0799	2.5344
H12	2.6516	2.1420	4.1613	1.0980	4.9593	2.1748	2.4143	3.0985	4.6662	4.6292	1.7618		6.0106	4.9244	4.9264	2.5222	2.5242	3.0899
H13	3.4911	4.5266	2.1916	5.8972	1.0955	7.0131	3.8750	4.6339	2.4940	2.5222	6.3021	6.0106		1.7758	1.7728	7.9717	6.9661	7.1926
H14	2.8152	3.5896	2.1853	4.7893	1.0952	6.1087	3.2301	3.7666	3.0799	2.5242	4.9581	4.9244	1.7758		1.7712	6.9661	6.3097	6.3144
H15	2.7993	4.0212	2.1902	5.1100	1.0963	6.3647	2.6957	4.5332	2.5344	3.0899	5.5536	4.9264	1.7728	1.7712		7.1926	6.3144	6.7974
H16	4.5266	3.4911	5.8972	2.1916	7.0131	1.0955	4.6339	3.8750	6.3021	6.0106	2.4940	2.5222	7.9717	6.9661	7.1926		1.7758	1.7728
H17	3.5896	2.8152	4.7893	2.1853	6.1087	1.0952	3.7666	3.2301	4.9581	4.9244	3.0799	2.5242	6.9661	6.3097	6.3144	1.7758		1.7712
H18	4.0212	2.7993	5.1100	2.1902	6.3647	1.0963	4.5332	2.6957	5.5536	4.9264	2.5344	3.0899	7.1926	6.3144	6.7974	1.7728	1.7712

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	125.201	C1	C2	H8	118.981
C1	C3	C5	112.664	C1	C3	H9	109.621
C1	C3	H10	109.403	C2	C1	C3	125.201
C2	C1	H7	118.981	C2	C4	C6	112.664
C2	C4	H11	109.621	C2	C4	H12	109.403
C3	C1	H7	115.812	C3	C5	H13	111.078
C3	C5	H14	110.598	C3	C5	H15	110.919
C4	C2	H8	115.812	C4	C6	H16	111.078
C4	C6	H17	110.598	C4	C6	H18	110.919
C5	C3	H9	108.801	C5	C3	H10	109.610
C6	C4	H11	108.801	C6	C4	H12	109.610
H9	C3	H10	106.554	H11	C4	H12	106.554
H13	C5	H14	108.311	H13	C5	H15	107.970
H14	C5	H15	107.845	H16	C6	H17	108.311
H16	C6	H18	107.970	H17	C6	H18	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

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