CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.085701
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 MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

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	1.229	0.000	-1.524
C4	-1.229	0.000	1.524
C5	1.337	-1.264	-2.375
C6	-1.337	1.264	2.375
H7	-0.953	-0.025	-1.192
H8	0.953	0.025	1.192
H9	1.220	0.873	-2.181
H10	2.111	0.095	-0.889
H11	-1.220	-0.873	2.181
H12	-2.111	-0.095	0.889
H13	2.225	-1.242	-3.005
H14	1.390	-2.146	-1.740
H15	0.468	-1.370	-3.023
H16	-2.225	1.242	3.005
H17	-1.390	2.146	1.740
H18	-0.468	1.370	3.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3389	1.4968	2.5142	2.5090	3.5574	1.0870	2.0912	2.1294	2.1244	3.2210	2.6254	3.4563	2.7721	2.7630	4.4713	3.5135	3.9658
C2	1.3389		2.5142	1.4968	3.5574	2.5090	2.0912	1.0870	3.2210	2.6254	2.1294	2.1244	4.4713	3.5135	3.9658	3.4563	2.7721	2.7630
C3	1.4968	2.5142		3.9155	1.5278	4.8358	2.2073	2.7298	1.0927	1.0910	4.5260	4.1213	2.1743	2.1632	2.1685	5.8293	4.7031	5.0427
C4	2.5142	1.4968	3.9155		4.8358	1.5278	2.7298	2.2073	4.5260	4.1213	1.0927	1.0910	5.8293	4.7031	5.0427	2.1743	2.1632	2.1685
C5	2.5090	3.5574	1.5278	4.8358		6.0089	2.8601	3.8121	2.1493	2.1575	5.2390	4.8896	1.0886	1.0881	1.0889	6.9218	6.0003	6.2717
C6	3.5574	2.5090	4.8358	1.5278	6.0089		3.8121	2.8601	5.2390	4.8896	2.1493	2.1575	6.9218	6.0003	6.2717	1.0886	1.0881	1.0889
H7	1.0870	2.0912	2.2073	2.7298	2.8601	3.8121		3.0523	2.5506	3.0812	3.4879	2.3820	3.8556	3.2076	2.6798	4.5646	3.6746	4.4657
H8	2.0912	1.0870	2.7298	2.2073	3.8121	2.8601	3.0523		3.4879	2.3820	2.5506	3.0812	4.5646	3.6746	4.4657	3.8556	3.2076	2.6798
H9	2.1294	3.2210	1.0927	4.5260	2.1493	5.2390	2.5506	3.4879		1.7521	5.2939	4.6317	2.4825	3.0561	2.5111	6.2364	4.8791	5.4930
H10	2.1244	2.6254	1.0910	4.1213	2.1575	4.8896	3.0812	2.3820	1.7521		4.6317	4.5847	2.5058	2.5037	3.0657	5.9392	4.8347	4.8556
H11	3.2210	2.1294	4.5260	1.0927	5.2390	2.1493	3.4879	2.5506	5.2939	4.6317		1.7521	6.2364	4.8791	5.4930	2.4825	3.0561	2.5111
H12	2.6254	2.1244	4.1213	1.0910	4.8896	2.1575	2.3820	3.0812	4.6317	4.5847	1.7521		5.9392	4.8347	4.8556	2.5058	2.5037	3.0657
H13	3.4563	4.4713	2.1743	5.8293	1.0886	6.9218	3.8556	4.5646	2.4825	2.5058	6.2364	5.9392		1.7647	1.7612	7.8795	6.8602	7.0998
H14	2.7721	3.5135	2.1632	4.7031	1.0881	6.0003	3.2076	3.6746	3.0561	2.5037	4.8791	4.8347	1.7647		1.7595	6.8602	6.1860	6.2051
H15	2.7630	3.9658	2.1685	5.0427	1.0889	6.2717	2.6798	4.4657	2.5111	3.0657	5.4930	4.8556	1.7612	1.7595		7.0998	6.2051	6.7031
H16	4.4713	3.4563	5.8293	2.1743	6.9218	1.0886	4.5646	3.8556	6.2364	5.9392	2.4825	2.5058	7.8795	6.8602	7.0998		1.7647	1.7612
H17	3.5135	2.7721	4.7031	2.1632	6.0003	1.0881	3.6746	3.2076	4.8791	4.8347	3.0561	2.5037	6.8602	6.1860	6.2051	1.7647		1.7595
H18	3.9658	2.7630	5.0427	2.1685	6.2717	1.0889	4.4657	2.6798	5.4930	4.8556	2.5111	3.0657	7.0998	6.2051	6.7031	1.7612	1.7595

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	124.810	C1	C2	H8	118.719
C1	C3	C5	112.094	C1	C3	H9	109.646
C1	C3	H10	109.350	C2	C1	C3	124.810
C2	C1	H7	118.719	C2	C4	C6	112.094
C2	C4	H11	109.646	C2	C4	H12	109.350
C3	C1	H7	116.456	C3	C5	H13	111.300
C3	C5	H14	110.444	C3	C5	H15	110.818
C4	C2	H8	116.456	C4	C6	H16	111.300
C4	C6	H17	110.444	C4	C6	H18	110.818
C5	C3	H9	109.075	C5	C3	H10	109.820
C6	C4	H11	109.075	C6	C4	H12	109.820
H9	C3	H10	106.708	H11	C4	H12	106.708
H13	C5	H14	108.343	H13	C5	H15	107.965
H14	C5	H15	107.851	H16	C6	H17	108.343
H16	C6	H18	107.965	H17	C6	H18	107.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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