CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-41.123804
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-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

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	1.237	0.000	-1.549
C4	-1.237	0.000	1.549
C5	1.328	-1.253	-2.457
C6	-1.328	1.253	2.457
H7	-0.962	-0.018	-1.198
H8	0.962	0.018	1.198
H9	1.232	0.897	-2.189
H10	2.135	0.069	-0.919
H11	-1.232	-0.897	2.189
H12	-2.135	-0.069	0.919
H13	2.213	-1.208	-3.105
H14	1.390	-2.169	-1.855
H15	0.444	-1.338	-3.103
H16	-2.213	1.208	3.105
H17	-1.390	2.169	1.855
H18	-0.444	1.338	3.103

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3449	1.5166	2.5431	2.5528	3.6228	1.0960	2.1031	2.1499	2.1506	3.2418	2.6641	3.5035	2.8350	2.8104	4.5416	3.6094	4.0306
C2	1.3449		2.5431	1.5166	3.6228	2.5528	2.1031	1.0960	3.2418	2.6641	2.1499	2.1506	4.5416	3.6094	4.0306	3.5035	2.8350	2.8104
C3	1.5166	2.5431		3.9656	1.5498	4.9191	2.2271	2.7611	1.1021	1.0991	4.5690	4.1801	2.1980	2.1960	2.1993	5.9184	4.8168	5.1250
C4	2.5431	1.5166	3.9656		4.9191	1.5498	2.7611	2.2271	4.5690	4.1801	1.1021	1.0991	5.9184	4.8168	5.1250	2.1980	2.1960	2.1993
C5	2.5528	3.6228	1.5498	4.9191		6.1216	2.8900	3.8865	2.1694	2.1826	5.3158	4.9791	1.0984	1.0976	1.0987	7.0375	6.1394	6.3851
C6	3.6228	2.5528	4.9191	1.5498	6.1216		3.8865	2.8900	5.3158	4.9791	2.1694	2.1826	7.0375	6.1394	6.3851	1.0984	1.0976	1.0987
H7	1.0960	2.1031	2.2271	2.7611	2.8900	3.8865		3.0725	2.5749	3.1107	3.5096	2.4212	3.8901	3.2546	2.7112	4.6458	3.7800	4.5397
H8	2.1031	1.0960	2.7611	2.2271	3.8865	2.8900	3.0725		3.5096	2.4212	2.5749	3.1107	4.6458	3.7800	4.5397	3.8901	3.2546	2.7112
H9	2.1499	3.2418	1.1021	4.5690	2.1694	5.3158	2.5749	3.5096		1.7650	5.3343	4.6830	2.4969	3.0888	2.5411	6.3236	4.9847	5.5687
H10	2.1506	2.6641	1.0991	4.1801	2.1826	4.9791	3.1107	2.4212	1.7650		4.6830	4.6515	2.5326	2.5378	3.1005	6.0333	4.9536	4.9442
H11	3.2418	2.1499	4.5690	1.1021	5.3158	2.1694	3.5096	2.5749	5.3343	4.6830		1.7650	6.3236	4.9847	5.5687	2.4969	3.0888	2.5411
H12	2.6641	2.1506	4.1801	1.0991	4.9791	2.1826	2.4212	3.1107	4.6830	4.6515	1.7650		6.0333	4.9536	4.9442	2.5326	2.5378	3.1005
H13	3.5035	4.5416	2.1980	5.9184	1.0984	7.0375	3.8901	4.6458	2.4969	2.5326	6.3236	6.0333		1.7786	1.7742	7.9995	6.9995	7.2172
H14	2.8350	3.6094	2.1960	4.8168	1.0976	6.1394	3.2546	3.7800	3.0888	2.5378	4.9847	4.9536	1.7786		1.7732	6.9995	6.3499	6.3448
H15	2.8104	4.0306	2.1993	5.1250	1.0987	6.3851	2.7112	4.5397	2.5411	3.1005	5.5687	4.9442	1.7742	1.7732		7.2172	6.3448	6.8176
H16	4.5416	3.5035	5.9184	2.1980	7.0375	1.0984	4.6458	3.8901	6.3236	6.0333	2.4969	2.5326	7.9995	6.9995	7.2172		1.7786	1.7742
H17	3.6094	2.8350	4.8168	2.1960	6.1394	1.0976	3.7800	3.2546	4.9847	4.9536	3.0888	2.5378	6.9995	6.3499	6.3448	1.7786		1.7732
H18	4.0306	2.8104	5.1250	2.1993	6.3851	1.0987	4.5397	2.7112	5.5687	4.9442	2.5411	3.1005	7.2172	6.3448	6.8176	1.7742	1.7732

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	125.324	C1	C2	H8	118.647
C1	C3	C5	112.708	C1	C3	H9	109.347
C1	C3	H10	109.577	C2	C1	C3	125.324
C2	C1	H7	118.647	C2	C4	C6	112.708
C2	C4	H11	109.347	C2	C4	H12	109.577
C3	C1	H7	116.021	C3	C5	H13	111.047
C3	C5	H14	110.940	C3	C5	H15	111.135
C4	C2	H8	116.021	C4	C6	H16	111.047
C4	C6	H17	110.940	C4	C6	H18	111.135
C5	C3	H9	108.606	C5	C3	H10	109.799
C6	C4	H11	108.606	C6	C4	H12	109.799
H9	C3	H10	106.615	H11	C4	H12	106.615
H13	C5	H14	108.181	H13	C5	H15	107.713
H14	C5	H15	107.678	H16	C6	H17	108.181
H16	C6	H18	107.713	H17	C6	H18	107.678

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-121G*

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-121G*

States and conformations

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