CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-235.628008
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=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.225	0.000	-1.536
C4	-1.225	0.000	1.536
C5	1.322	-1.253	-2.415
C6	-1.322	1.253	2.415
H7	-0.957	-0.020	-1.191
H8	0.957	0.020	1.191
H9	1.213	0.886	-2.182
H10	2.118	0.085	-0.910
H11	-1.213	-0.886	2.182
H12	-2.118	-0.085	0.910
H13	2.205	-1.219	-3.058
H14	1.384	-2.154	-1.801
H15	0.446	-1.352	-3.060
H16	-2.205	1.219	3.058
H17	-1.384	2.154	1.801
H18	-0.446	1.352	3.060

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3352	1.5017	2.5214	2.5243	3.5806	1.0908	2.0905	2.1329	2.1334	3.2211	2.6421	3.4726	2.7999	2.7835	4.4971	3.5564	3.9899
C2	1.3352		2.5214	1.5017	3.5806	2.5243	2.0905	1.0908	3.2211	2.6421	2.1329	2.1334	4.4971	3.5564	3.9899	3.4726	2.7999	2.7835
C3	1.5017	2.5214		3.9297	1.5338	4.8652	2.2091	2.7403	1.0964	1.0940	4.5335	4.1431	2.1818	2.1759	2.1808	5.8611	4.7521	5.0736
C4	2.5214	1.5017	3.9297		4.8652	1.5338	2.7403	2.2091	4.5335	4.1431	1.0964	1.0940	5.8611	4.7521	5.0736	2.1818	2.1759	2.1808
C5	2.5243	3.5806	1.5338	4.8652		6.0501	2.8660	3.8413	2.1548	2.1654	5.2623	4.9248	1.0923	1.0918	1.0928	6.9642	6.0585	6.3153
C6	3.5806	2.5243	4.8652	1.5338	6.0501		3.8413	2.8660	5.2623	4.9248	2.1548	2.1654	6.9642	6.0585	6.3153	1.0923	1.0918	1.0928
H7	1.0908	2.0905	2.2091	2.7403	2.8660	3.8413		3.0556	2.5515	3.0894	3.4917	2.4011	3.8624	3.2261	2.6896	4.5980	3.7225	4.4956
H8	2.0905	1.0908	2.7403	2.2091	3.8413	2.8660	3.0556		3.4917	2.4011	2.5515	3.0894	4.5980	3.7225	4.4956	3.8624	3.2261	2.6896
H9	2.1329	3.2211	1.0964	4.5335	2.1548	5.2623	2.5515	3.4917		1.7549	5.2978	4.6470	2.4862	3.0684	2.5232	6.2645	4.9208	5.5175
H10	2.1334	2.6421	1.0940	4.1431	2.1654	4.9248	3.0894	2.4011	1.7549		4.6470	4.6132	2.5140	2.5186	3.0794	5.9759	4.8881	4.8923
H11	3.2211	2.1329	4.5335	1.0964	5.2623	2.1548	3.4917	2.5515	5.2978	4.6470		1.7549	6.2645	4.9208	5.5175	2.4862	3.0684	2.5232
H12	2.6421	2.1334	4.1431	1.0940	4.9248	2.1654	2.4011	3.0894	4.6470	4.6132	1.7549		5.9759	4.8881	4.8923	2.5140	2.5186	3.0794
H13	3.4726	4.4971	2.1818	5.8611	1.0923	6.9642	3.8624	4.5980	2.4862	2.5140	6.2645	5.9759		1.7684	1.7642	7.9236	6.9181	7.1453
H14	2.7999	3.5564	2.1759	4.7521	1.0918	6.0585	3.2261	3.7225	3.0684	2.5186	4.9208	4.8881	1.7684		1.7636	6.9181	6.2603	6.2659
H15	2.7835	3.9899	2.1808	5.0736	1.0928	6.3153	2.6896	4.4956	2.5232	3.0794	5.5175	4.8923	1.7642	1.7636		7.1453	6.2659	6.7492
H16	4.4971	3.4726	5.8611	2.1818	6.9642	1.0923	4.5980	3.8624	6.2645	5.9759	2.4862	2.5140	7.9236	6.9181	7.1453		1.7684	1.7642
H17	3.5564	2.7999	4.7521	2.1759	6.0585	1.0918	3.7225	3.2261	4.9208	4.8881	3.0684	2.5186	6.9181	6.2603	6.2659	1.7684		1.7636
H18	3.9899	2.7835	5.0736	2.1808	6.3153	1.0928	4.4956	2.6896	5.5175	4.8923	2.5232	3.0794	7.1453	6.2659	6.7492	1.7642	1.7636

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	125.335	C1	C2	H8	118.670
C1	C3	C5	112.521	C1	C3	H9	109.365
C1	C3	H10	109.549	C2	C1	C3	125.335
C2	C1	H7	118.670	C2	C4	C6	112.521
C2	C4	H11	109.365	C2	C4	H12	109.549
C3	C1	H7	115.985	C3	C5	H13	111.252
C3	C5	H14	110.815	C3	C5	H15	111.149
C4	C2	H8	115.985	C4	C6	H16	111.252
C4	C6	H17	110.815	C4	C6	H18	111.149
C5	C3	H9	108.885	C5	C3	H10	109.852
C6	C4	H11	108.885	C6	C4	H12	109.852
H9	C3	H10	106.484	H11	C4	H12	106.484
H13	C5	H14	108.131	H13	C5	H15	107.677
H14	C5	H15	107.665	H16	C6	H17	108.131
H16	C6	H18	107.677	H17	C6	H18	107.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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