CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.859537
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/cc-pVDZ

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

Geometric Data calculated at B3LYP/cc-pVDZ

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	1.224	0.000	-1.545
C4	-1.224	0.000	1.545
C5	1.310	-1.235	-2.456
C6	-1.310	1.235	2.456
H7	-0.966	-0.017	-1.195
H8	0.966	0.017	1.195
H9	1.217	0.907	-2.179
H10	2.128	0.067	-0.916
H11	-1.217	-0.907	2.179
H12	-2.128	-0.067	0.916
H13	2.196	-1.187	-3.109
H14	1.371	-2.161	-1.862
H15	0.421	-1.314	-3.104
H16	-2.196	1.187	3.109
H17	-1.371	2.161	1.862
H18	-0.421	1.314	3.104

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3385	1.5048	2.5298	2.5360	3.6063	1.0997	2.0997	2.1407	2.1437	3.2275	2.6548	3.4909	2.8239	2.7992	4.5287	3.5997	4.0182
C2	1.3385		2.5298	1.5048	3.6063	2.5360	2.0997	1.0997	3.2275	2.6548	2.1407	2.1437	4.5287	3.5997	4.0182	3.4909	2.8239	2.7992
C3	1.5048	2.5298		3.9417	1.5368	4.8936	2.2172	2.7522	1.1068	1.1036	4.5439	4.1591	2.1915	2.1895	2.1921	5.8962	4.7970	5.1038
C4	2.5298	1.5048	3.9417		4.8936	1.5368	2.7522	2.2172	4.5439	4.1591	1.1068	1.1036	5.8962	4.7970	5.1038	2.1915	2.1895	2.1921
C5	2.5360	3.6063	1.5368	4.8936		6.0895	2.8721	3.8748	2.1613	2.1760	5.2890	4.9552	1.1023	1.1024	1.1034	7.0090	6.1125	6.3568
C6	3.6063	2.5360	4.8936	1.5368	6.0895		3.8748	2.8721	5.2890	4.9552	2.1613	2.1760	7.0090	6.1125	6.3568	1.1023	1.1024	1.1034
H7	1.0997	2.0997	2.2172	2.7522	2.8721	3.8748		3.0732	2.5658	3.1077	3.4990	2.4108	3.8769	3.2410	2.6928	4.6359	3.7755	4.5339
H8	2.0997	1.0997	2.7522	2.2172	3.8748	2.8721	3.0732		3.4990	2.4108	2.5658	3.1077	4.6359	3.7755	4.5339	3.8769	3.2410	2.6928
H9	2.1407	3.2275	1.1068	4.5439	2.1613	5.2890	2.5658	3.4990		1.7700	5.3111	4.6603	2.4920	3.0885	2.5343	6.3003	4.9600	5.5467
H10	2.1437	2.6548	1.1036	4.1591	2.1760	4.9552	3.1077	2.4108	1.7700		4.6603	4.6363	2.5273	2.5363	3.1005	6.0133	4.9347	4.9214
H11	3.2275	2.1407	4.5439	1.1068	5.2890	2.1613	3.4990	2.5658	5.3111	4.6603		1.7700	6.3003	4.9600	5.5467	2.4920	3.0885	2.5343
H12	2.6548	2.1437	4.1591	1.1036	4.9552	2.1760	2.4108	3.1077	4.6603	4.6363	1.7700		6.0133	4.9347	4.9214	2.5273	2.5363	3.1005
H13	3.4909	4.5287	2.1915	5.8962	1.1023	7.0090	3.8769	4.6359	2.4920	2.5273	6.3003	6.0133		1.7847	1.7800	7.9750	6.9751	7.1915
H14	2.8239	3.5997	2.1895	4.7970	1.1024	6.1125	3.2410	3.7755	3.0885	2.5363	4.9600	4.9347	1.7847		1.7790	6.9751	6.3303	6.3211
H15	2.7992	4.0182	2.1921	5.1038	1.1034	6.3568	2.6928	4.5339	2.5343	3.1005	5.5467	4.9214	1.7800	1.7790		7.1915	6.3211	6.7949
H16	4.5287	3.4909	5.8962	2.1915	7.0090	1.1023	4.6359	3.8769	6.3003	6.0133	2.4920	2.5273	7.9750	6.9751	7.1915		1.7847	1.7800
H17	3.5997	2.8239	4.7970	2.1895	6.1125	1.1024	3.7755	3.2410	4.9600	4.9347	3.0885	2.5363	6.9751	6.3303	6.3211	1.7847		1.7790
H18	4.0182	2.7992	5.1038	2.1921	6.3568	1.1034	4.5339	2.6928	5.5467	4.9214	2.5343	3.1005	7.1915	6.3211	6.7949	1.7800	1.7790

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	125.578	C1	C2	H8	118.576
C1	C3	C5	112.975	C1	C3	H9	109.159
C1	C3	H10	109.582	C2	C1	C3	125.578
C2	C1	H7	118.576	C2	C4	C6	112.975
C2	C4	H11	109.159	C2	C4	H12	109.582
C3	C1	H7	115.839	C3	C5	H13	111.211
C3	C5	H14	111.047	C3	C5	H15	111.196
C4	C2	H8	115.839	C4	C6	H16	111.211
C4	C6	H17	111.047	C4	C6	H18	111.196
C5	C3	H9	108.587	C5	C3	H10	109.911
C6	C4	H11	108.587	C6	C4	H12	109.911
H9	C3	H10	106.405	H11	C4	H12	106.405
H13	C5	H14	108.094	H13	C5	H15	107.607
H14	C5	H15	107.518	H16	C6	H17	108.094
H16	C6	H18	107.607	H17	C6	H18	107.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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