CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.087786
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 HF/6-31G

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

Geometric Data calculated at HF/6-31G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.662
C2	0.000	0.000	0.662
C3	1.227	0.000	-1.534
C4	-1.227	0.000	1.534
C5	1.303	-1.235	-2.444
C6	-1.303	1.235	2.444
H7	-0.944	-0.009	-1.187
H8	0.944	0.009	1.187
H9	1.229	0.894	-2.154
H10	2.117	0.051	-0.915
H11	-1.229	-0.894	2.154
H12	-2.117	-0.051	0.915
H13	2.180	-1.195	-3.081
H14	1.353	-2.144	-1.855
H15	0.430	-1.302	-3.085
H16	-2.180	1.195	3.081
H17	-1.353	2.144	1.855
H18	-0.430	1.302	3.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3249	1.5050	2.5159	2.5293	3.5879	1.0796	2.0762	2.1297	2.1324	3.2005	2.6401	3.4686	2.8018	2.7836	4.4938	3.5730	3.9903
C2	1.3249		2.5159	1.5050	3.5879	2.5293	2.0762	1.0796	3.2005	2.6401	2.1297	2.1324	4.4938	3.5730	3.9903	3.4686	2.8018	2.7836
C3	1.5050	2.5159		3.9287	1.5357	4.8735	2.1982	2.7356	1.0879	1.0856	4.5205	4.1447	2.1749	2.1715	2.1758	5.8596	4.7687	5.0771
C4	2.5159	1.5050	3.9287		4.8735	1.5357	2.7356	2.1982	4.5205	4.1447	1.0879	1.0856	5.8596	4.7687	5.0771	2.1749	2.1715	2.1758
C5	2.5293	3.5879	1.5357	4.8735		6.0651	2.8518	3.8547	2.1497	2.1576	5.2605	4.9373	1.0845	1.0840	1.0851	6.9688	6.0792	6.3252
C6	3.5879	2.5293	4.8735	1.5357	6.0651		3.8547	2.8518	5.2605	4.9373	2.1497	2.1576	6.9688	6.0792	6.3252	1.0845	1.0840	1.0851
H7	1.0796	2.0762	2.1982	2.7356	2.8518	3.8547		3.0326	2.5441	3.0732	3.4680	2.4070	3.8411	3.2063	2.6763	4.6035	3.7493	4.4977
H8	2.0762	1.0796	2.7356	2.1982	3.8547	2.8518	3.0326		3.4680	2.4070	2.5441	3.0732	4.6035	3.7493	4.4977	3.8411	3.2063	2.6763
H9	2.1297	3.2005	1.0879	4.5205	2.1497	5.2605	2.5441	3.4680		1.7418	5.2728	4.6376	2.4755	3.0549	2.5150	6.2546	4.9303	5.5108
H10	2.1324	2.6401	1.0856	4.1447	2.1576	4.9373	3.0732	2.4070	1.7418		4.6376	4.6130	2.5003	2.5076	3.0636	5.9779	4.9082	4.9038
H11	3.2005	2.1297	4.5205	1.0879	5.2605	2.1497	3.4680	2.5441	5.2728	4.6376		1.7418	6.2546	4.9303	5.5108	2.4755	3.0549	2.5150
H12	2.6401	2.1324	4.1447	1.0856	4.9373	2.1576	2.4070	3.0732	4.6376	4.6130	1.7418		5.9779	4.9082	4.9038	2.5003	2.5076	3.0636
H13	3.4686	4.4938	2.1749	5.8596	1.0845	6.9688	3.8411	4.6035	2.4755	2.5003	6.2546	5.9779		1.7565	1.7531	7.9180	6.9283	7.1462
H14	2.8018	3.5730	2.1715	4.7687	1.0840	6.0792	3.2063	3.7493	3.0549	2.5076	4.9303	4.9082	1.7565		1.7529	6.9283	6.2831	6.2817
H15	2.7836	3.9903	2.1758	5.0771	1.0851	6.3252	2.6763	4.4977	2.5150	3.0636	5.5108	4.9038	1.7531	1.7529		7.1462	6.2817	6.7518
H16	4.4938	3.4686	5.8596	2.1749	6.9688	1.0845	4.6035	3.8411	6.2546	5.9779	2.4755	2.5003	7.9180	6.9283	7.1462		1.7565	1.7531
H17	3.5730	2.8018	4.7687	2.1715	6.0792	1.0840	3.7493	3.2063	4.9303	4.9082	3.0549	2.5076	6.9283	6.2831	6.2817	1.7565		1.7529
H18	3.9903	2.7836	5.0771	2.1758	6.3252	1.0851	4.4977	2.6763	5.5108	4.9038	2.5150	3.0636	7.1462	6.2817	6.7518	1.7531	1.7529

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	125.392	C1	C2	H8	119.062
C1	C3	C5	112.565	C1	C3	H9	109.386
C1	C3	H10	109.739	C2	C1	C3	125.392
C2	C1	H7	119.062	C2	C4	C6	112.565
C2	C4	H11	109.386	C2	C4	H12	109.739
C3	C1	H7	115.545	C3	C5	H13	111.035
C3	C5	H14	110.788	C3	C5	H15	111.064
C4	C2	H8	115.545	C4	C6	H16	111.035
C4	C6	H17	110.788	C4	C6	H18	111.064
C5	C3	H9	108.841	C5	C3	H10	109.598
C6	C4	H11	108.841	C6	C4	H12	109.598
H9	C3	H10	106.527	H11	C4	H12	106.527
H13	C5	H14	108.194	H13	C5	H15	107.803
H14	C5	H15	107.821	H16	C6	H17	108.194
H16	C6	H18	107.803	H17	C6	H18	107.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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