CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.727493
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/cc-pVTZ

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

Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
C2	0.000	0.000	0.665
C3	1.220	0.000	-1.531
C4	-1.220	0.000	1.531
C5	1.305	-1.239	-2.425
C6	-1.305	1.239	2.425
H7	-0.953	-0.017	-1.184
H8	0.953	0.017	1.184
H9	1.214	0.890	-2.165
H10	2.110	0.068	-0.905
H11	-1.214	-0.890	2.165
H12	-2.110	-0.068	0.905
H13	2.182	-1.200	-3.069
H14	1.363	-2.144	-1.825
H15	0.426	-1.319	-3.063
H16	-2.182	1.200	3.069
H17	-1.363	2.144	1.825
H18	-0.426	1.319	3.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3302	1.4964	2.5125	2.5168	3.5757	1.0856	2.0805	2.1250	2.1246	3.2054	2.6310	3.4608	2.7930	2.7697	4.4879	3.5574	3.9775
C2	1.3302		2.5125	1.4964	3.5757	2.5168	2.0805	1.0856	3.2054	2.6310	2.1250	2.1246	4.4879	3.5574	3.9775	3.4608	2.7930	2.7697
C3	1.4964	2.5125		3.9159	1.5297	4.8541	2.2013	2.7284	1.0925	1.0900	4.5143	4.1268	2.1743	2.1691	2.1719	5.8458	4.7469	5.0554
C4	2.5125	1.4964	3.9159		4.8541	1.5297	2.7284	2.2013	4.5143	4.1268	1.0925	1.0900	5.8458	4.7469	5.0554	2.1743	2.1691	2.1719
C5	2.5168	3.5757	1.5297	4.8541		6.0391	2.8517	3.8373	2.1463	2.1596	5.2473	4.9115	1.0885	1.0883	1.0892	6.9487	6.0516	6.2973
C6	3.5757	2.5168	4.8541	1.5297	6.0391		3.8373	2.8517	5.2473	4.9115	2.1463	2.1596	6.9487	6.0516	6.2973	1.0885	1.0883	1.0892
H7	1.0856	2.0805	2.2013	2.7284	2.8517	3.8373		3.0406	2.5463	3.0772	3.4705	2.3885	3.8445	3.2096	2.6699	4.5908	3.7272	4.4834
H8	2.0805	1.0856	2.7284	2.2013	3.8373	2.8517	3.0406		3.4705	2.3885	2.5463	3.0772	4.5908	3.7272	4.4834	3.8445	3.2096	2.6699
H9	2.1250	3.2054	1.0925	4.5143	2.1463	5.2473	2.5463	3.4705		1.7507	5.2736	4.6251	2.4738	3.0570	2.5116	6.2466	4.9123	5.4958
H10	2.1246	2.6310	1.0900	4.1268	2.1596	4.9115	3.0772	2.3885	1.7507		4.6251	4.5937	2.5084	2.5092	3.0684	5.9576	4.8812	4.8727
H11	3.2054	2.1250	4.5143	1.0925	5.2473	2.1463	3.4705	2.5463	5.2736	4.6251		1.7507	6.2466	4.9123	5.4958	2.4738	3.0570	2.5116
H12	2.6310	2.1246	4.1268	1.0900	4.9115	2.1596	2.3885	3.0772	4.6251	4.5937	1.7507		5.9576	4.8812	4.8727	2.5084	2.5092	3.0684
H13	3.4608	4.4879	2.1743	5.8458	1.0885	6.9487	3.8445	4.5908	2.4738	2.5084	6.2466	5.9576		1.7639	1.7599	7.9036	6.9060	7.1234
H14	2.7930	3.5574	2.1691	4.7469	1.0883	6.0516	3.2096	3.7272	3.0570	2.5092	4.9123	4.8812	1.7639		1.7586	6.9060	6.2563	6.2518
H15	2.7697	3.9775	2.1719	5.0554	1.0892	6.2973	2.6699	4.4834	2.5116	3.0684	5.4958	4.8727	1.7599	1.7586		7.1234	6.2518	6.7241
H16	4.4879	3.4608	5.8458	2.1743	6.9487	1.0885	4.5908	3.8445	6.2466	5.9576	2.4738	2.5084	7.9036	6.9060	7.1234		1.7639	1.7599
H17	3.5574	2.7930	4.7469	2.1691	6.0516	1.0883	3.7272	3.2096	4.9123	4.8812	3.0570	2.5092	6.9060	6.2563	6.2518	1.7639		1.7586
H18	3.9775	2.7697	5.0554	2.1719	6.2973	1.0892	4.4834	2.6699	5.4958	4.8727	2.5116	3.0684	7.1234	6.2518	6.7241	1.7599	1.7586

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	125.367	C1	C2	H8	118.555
C1	C3	C5	112.542	C1	C3	H9	109.344
C1	C3	H10	109.461	C2	C1	C3	125.367
C2	C1	H7	118.555	C2	C4	C6	112.542
C2	C4	H11	109.344	C2	C4	H12	109.461
C3	C1	H7	116.071	C3	C5	H13	111.176
C3	C5	H14	110.766	C3	C5	H15	110.942
C4	C2	H8	116.071	C4	C6	H16	111.176
C4	C6	H17	110.766	C4	C6	H18	110.942
C5	C3	H9	108.726	C5	C3	H10	109.912
C6	C4	H11	108.726	C6	C4	H12	109.912
H9	C3	H10	106.680	H11	C4	H12	106.680
H13	C5	H14	108.252	H13	C5	H15	107.835
H14	C5	H15	107.733	H16	C6	H17	108.252
H16	C6	H18	107.835	H17	C6	H18	107.733

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/cc-pVTZ

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/cc-pVTZ

States and conformations

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