CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-235.838655
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 mPW1PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-311G*

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	1.218	0.000	-1.534
C4	-1.218	0.000	1.534
C5	1.300	-1.232	-2.435
C6	-1.300	1.232	2.435
H7	-0.958	-0.017	-1.187
H8	0.958	0.017	1.187
H9	1.214	0.899	-2.163
H10	2.115	0.066	-0.911
H11	-1.214	-0.899	2.163
H12	-2.115	-0.066	0.911
H13	2.181	-1.195	-3.080
H14	1.353	-2.147	-1.842
H15	0.421	-1.310	-3.081
H16	-2.181	1.195	3.080
H17	-1.353	2.147	1.842
H18	-0.421	1.310	3.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3297	1.4965	2.5140	2.5177	3.5796	1.0912	2.0853	2.1278	2.1302	3.2064	2.6383	3.4662	2.7976	2.7806	4.4949	3.5671	3.9908
C2	1.3297		2.5140	1.4965	3.5796	2.5177	2.0853	1.0912	3.2064	2.6383	2.1278	2.1302	4.4949	3.5671	3.9908	3.4662	2.7976	2.7806
C3	1.4965	2.5140		3.9181	1.5279	4.8590	2.2034	2.7341	1.0972	1.0943	4.5162	4.1343	2.1776	2.1733	2.1777	5.8539	4.7559	5.0702
C4	2.5140	1.4965	3.9181		4.8590	1.5279	2.7341	2.2034	4.5162	4.1343	1.0972	1.0943	5.8539	4.7559	5.0702	2.1776	2.1733	2.1777
C5	2.5177	3.5796	1.5279	4.8590		6.0446	2.8511	3.8464	2.1495	2.1613	5.2509	4.9205	1.0926	1.0922	1.0933	6.9577	6.0615	6.3125
C6	3.5796	2.5177	4.8590	1.5279	6.0446		3.8464	2.8511	5.2509	4.9205	2.1495	2.1613	6.9577	6.0615	6.3125	1.0926	1.0922	1.0933
H7	1.0912	2.0853	2.2034	2.7341	2.8511	3.8464		3.0512	2.5510	3.0863	3.4744	2.3967	3.8497	3.2107	2.6761	4.6010	3.7433	4.5019
H8	2.0853	1.0912	2.7341	2.2034	3.8464	2.8511	3.0512		3.4744	2.3967	2.5510	3.0863	4.6010	3.7433	4.5019	3.8497	3.2107	2.6761
H9	2.1278	3.2064	1.0972	4.5162	2.1495	5.2509	2.5510	3.4744		1.7533	5.2772	4.6330	2.4814	3.0662	2.5196	6.2531	4.9182	5.5091
H10	2.1302	2.6383	1.0943	4.1343	2.1613	4.9205	3.0863	2.3967	1.7533		4.6330	4.6075	2.5094	2.5189	3.0775	5.9709	4.8924	4.8906
H11	3.2064	2.1278	4.5162	1.0972	5.2509	2.1495	3.4744	2.5510	5.2772	4.6330		1.7533	6.2531	4.9182	5.5091	2.4814	3.0662	2.5196
H12	2.6383	2.1302	4.1343	1.0943	4.9205	2.1613	2.3967	3.0863	4.6330	4.6075	1.7533		5.9709	4.8924	4.8906	2.5094	2.5189	3.0775
H13	3.4662	4.4949	2.1776	5.8539	1.0926	6.9577	3.8497	4.6010	2.4814	2.5094	6.2531	5.9709		1.7677	1.7632	7.9164	6.9193	7.1414
H14	2.7976	3.5671	2.1733	4.7559	1.0922	6.0615	3.2107	3.7433	3.0662	2.5189	4.9182	4.8924	1.7677		1.7626	6.9193	6.2716	6.2717
H15	2.7806	3.9908	2.1777	5.0702	1.0933	6.3125	2.6761	4.5019	2.5196	3.0775	5.5091	4.8906	1.7632	1.7626		7.1414	6.2717	6.7489
H16	4.4949	3.4662	5.8539	2.1776	6.9577	1.0926	4.6010	3.8497	6.2531	5.9709	2.4814	2.5094	7.9164	6.9193	7.1414		1.7677	1.7632
H17	3.5671	2.7976	4.7559	2.1733	6.0615	1.0922	3.7433	3.2107	4.9182	4.8924	3.0662	2.5189	6.9193	6.2716	6.2717	1.7677		1.7626
H18	3.9908	2.7806	5.0702	2.1777	6.3125	1.0933	4.5019	2.6761	5.5091	4.8906	2.5196	3.0775	7.1414	6.2717	6.7489	1.7632	1.7626

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	125.523	C1	C2	H8	118.605
C1	C3	C5	112.699	C1	C3	H9	109.276
C1	C3	H10	109.638	C2	C1	C3	125.523
C2	C1	H7	118.605	C2	C4	C6	112.699
C2	C4	H11	109.276	C2	C4	H12	109.638
C3	C1	H7	115.865	C3	C5	H13	111.321
C3	C5	H14	110.994	C3	C5	H15	111.287
C4	C2	H8	115.865	C4	C6	H16	111.321
C4	C6	H17	110.994	C4	C6	H18	111.287
C5	C3	H9	108.832	C5	C3	H10	109.915
C6	C4	H11	108.832	C6	C4	H12	109.915
H9	C3	H10	106.270	H11	C4	H12	106.270
H13	C5	H14	108.016	H13	C5	H15	107.536
H14	C5	H15	107.511	H16	C6	H17	108.016
H16	C6	H18	107.536	H17	C6	H18	107.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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