CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-41.097328
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/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.681
C2	0.000	0.000	0.681
C3	1.248	0.000	-1.550
C4	-1.248	0.000	1.550
C5	1.338	-1.262	-2.453
C6	-1.338	1.262	2.453
H7	-0.965	-0.021	-1.209
H8	0.965	0.021	1.209
H9	1.245	0.898	-2.199
H10	2.145	0.071	-0.910
H11	-1.245	-0.898	2.199
H12	-2.145	-0.071	0.910
H13	2.226	-1.221	-3.109
H14	1.402	-2.179	-1.840
H15	0.444	-1.351	-3.097
H16	-2.226	1.221	3.109
H17	-1.402	2.179	1.840
H18	-0.444	1.351	3.097

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3620	1.5211	2.5567	2.5540	3.6338	1.0998	2.1220	2.1590	2.1584	3.2637	2.6718	3.5129	2.8383	2.8030	4.5618	3.6148	4.0363
C2	1.3620		2.5567	1.5211	3.6338	2.5540	2.1220	1.0998	3.2637	2.6718	2.1590	2.1584	4.5618	3.6148	4.0363	3.5129	2.8383	2.8030
C3	1.5211	2.5567		3.9807	1.5544	4.9301	2.2391	2.7739	1.1075	1.1040	4.5915	4.1921	2.2082	2.2032	2.2053	5.9388	4.8233	5.1265
C4	2.5567	1.5211	3.9807		4.9301	1.5544	2.7739	2.2391	4.5915	4.1921	1.1075	1.1040	5.9388	4.8233	5.1265	2.2082	2.2032	2.2053
C5	2.5540	3.6338	1.5544	4.9301		6.1318	2.8965	3.8981	2.1768	2.1928	5.3335	4.9860	1.1049	1.1044	1.1052	7.0570	6.1461	6.3874
C6	3.6338	2.5540	4.9301	1.5544	6.1318		3.8981	2.8965	5.3335	4.9860	2.1768	2.1928	7.0570	6.1461	6.3874	1.1049	1.1044	1.1052
H7	1.0998	2.1220	2.2391	2.7739	2.8965	3.8981		3.0935	2.5899	3.1252	3.5303	2.4264	3.9023	3.2645	2.7048	4.6669	3.7846	4.5487
H8	2.1220	1.0998	2.7739	2.2391	3.8981	2.8965	3.0935		3.5303	2.4264	2.5899	3.1252	4.6669	3.7846	4.5487	3.9023	3.2645	2.7048
H9	2.1590	3.2637	1.1075	4.5915	2.1768	5.3335	2.5899	3.5303		1.7760	5.3638	4.7011	2.5054	3.1012	2.5503	6.3507	4.9963	5.5770
H10	2.1584	2.6718	1.1040	4.1921	2.1928	4.9860	3.1252	2.4264	1.7760		4.7011	4.6625	2.5516	2.5446	3.1137	6.0483	4.9588	4.9392
H11	3.2637	2.1590	4.5915	1.1075	5.3335	2.1768	3.5303	2.5899	5.3638	4.7011		1.7760	6.3507	4.9963	5.5770	2.5054	3.1012	2.5503
H12	2.6718	2.1584	4.1921	1.1040	4.9860	2.1928	2.4264	3.1252	4.7011	4.6625	1.7760		6.0483	4.9588	4.9392	2.5516	2.5446	3.1137
H13	3.5129	4.5618	2.2082	5.9388	1.1049	7.0570	3.9023	4.6669	2.5054	2.5516	6.3507	6.0483		1.7908	1.7864	8.0278	7.0151	7.2286
H14	2.8383	3.6148	2.2032	4.8233	1.1044	6.1461	3.2645	3.7846	3.1012	2.5446	4.9963	4.9588	1.7908		1.7844	7.0151	6.3554	6.3429
H15	2.8030	4.0363	2.2053	5.1265	1.1052	6.3874	2.7048	4.5487	2.5503	3.1137	5.5770	4.9392	1.7864	1.7844		7.2286	6.3429	6.8149
H16	4.5618	3.5129	5.9388	2.2082	7.0570	1.1049	4.6669	3.9023	6.3507	6.0483	2.5054	2.5516	8.0278	7.0151	7.2286		1.7908	1.7864
H17	3.6148	2.8383	4.8233	2.2032	6.1461	1.1044	3.7846	3.2645	4.9963	4.9588	3.1012	2.5446	7.0151	6.3554	6.3429	1.7908		1.7844
H18	4.0363	2.8030	5.1265	2.2053	6.3874	1.1052	4.5487	2.7048	5.5770	4.9392	2.5503	3.1137	7.2286	6.3429	6.8149	1.7864	1.7844

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	124.851	C1	C2	H8	118.693
C1	C3	C5	112.275	C1	C3	H9	109.431
C1	C3	H10	109.590	C2	C1	C3	124.851
C2	C1	H7	118.693	C2	C4	C6	112.275
C2	C4	H11	109.431	C2	C4	H12	109.590
C3	C1	H7	116.446	C3	C5	H13	111.146
C3	C5	H14	110.780	C3	C5	H15	110.897
C4	C2	H8	116.446	C4	C6	H16	111.146
C4	C6	H17	110.780	C4	C6	H18	110.897
C5	C3	H9	108.554	C5	C3	H10	109.989
C6	C4	H11	108.554	C6	C4	H12	109.989
H9	C3	H10	106.846	H11	C4	H12	106.846
H13	C5	H14	108.306	H13	C5	H15	107.865
H14	C5	H15	107.714	H16	C6	H17	108.306
H16	C6	H18	107.865	H17	C6	H18	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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