CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-235.750142
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 BLYP/6-311G*

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
C2	0.000	0.000	0.671
C3	1.227	0.000	-1.555
C4	-1.227	0.000	1.555
C5	1.323	-1.252	-2.462
C6	-1.323	1.252	2.462
H7	-0.964	-0.017	-1.198
H8	0.964	0.017	1.198
H9	1.214	0.899	-2.198
H10	2.134	0.079	-0.933
H11	-1.214	-0.899	2.198
H12	-2.134	-0.079	0.933
H13	2.208	-1.203	-3.115
H14	1.394	-2.171	-1.860
H15	0.438	-1.347	-3.109
H16	-2.208	1.203	3.115
H17	-1.394	2.171	1.860
H18	-0.438	1.347	3.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3423	1.5124	2.5420	2.5546	3.6242	1.0991	2.1034	2.1484	2.1514	3.2431	2.6710	3.5062	2.8410	2.8194	4.5448	3.6146	4.0368
C2	1.3423		2.5420	1.5124	3.6242	2.5546	2.1034	1.0991	3.2431	2.6710	2.1484	2.1514	4.5448	3.6146	4.0368	3.5062	2.8410	2.8194
C3	1.5124	2.5420		3.9619	1.5491	4.9202	2.2206	2.7657	1.1055	1.1022	4.5671	4.1828	2.2005	2.1985	2.2028	5.9207	4.8219	5.1322
C4	2.5420	1.5124	3.9619		4.9202	1.5491	2.7657	2.2206	4.5671	4.1828	1.1055	1.1022	5.9207	4.8219	5.1322	2.2005	2.1985	2.2028
C5	2.5546	3.6242	1.5491	4.9202		6.1253	2.8906	3.8904	2.1701	2.1830	5.3181	4.9856	1.1006	1.1000	1.1010	7.0425	6.1470	6.3946
C6	3.6242	2.5546	4.9202	1.5491	6.1253		3.8904	2.8906	5.3181	4.9856	2.1701	2.1830	7.0425	6.1470	6.3946	1.1006	1.1000	1.1010
H7	1.0991	2.1034	2.2206	2.7657	2.8906	3.8904		3.0761	2.5667	3.1111	3.5179	2.4320	3.8915	3.2618	2.7176	4.6514	3.7852	4.5486
H8	2.1034	1.0991	2.7657	2.2206	3.8904	2.8906	3.0761		3.5179	2.4320	2.5667	3.1111	4.6514	3.7852	4.5486	3.8915	3.2618	2.7176
H9	2.1484	3.2431	1.1055	4.5671	2.1701	5.3181	2.5667	3.5179		1.7659	5.3352	4.6878	2.4992	3.0935	2.5449	6.3272	4.9898	5.5767
H10	2.1514	2.6710	1.1022	4.1828	2.1830	4.9856	3.1111	2.4320	1.7659		4.6878	4.6609	2.5312	2.5431	3.1055	6.0418	4.9629	4.9560
H11	3.2431	2.1484	4.5671	1.1055	5.3181	2.1701	3.5179	2.5667	5.3352	4.6878		1.7659	6.3272	4.9898	5.5767	2.4992	3.0935	2.5449
H12	2.6710	2.1514	4.1828	1.1022	4.9856	2.1830	2.4320	3.1111	4.6878	4.6609	1.7659		6.0418	4.9629	4.9560	2.5312	2.5431	3.1055
H13	3.5062	4.5448	2.2005	5.9207	1.1006	7.0425	3.8915	4.6514	2.4992	2.5312	6.3272	6.0418		1.7807	1.7762	8.0060	7.0080	7.2275
H14	2.8410	3.6146	2.1985	4.8219	1.1000	6.1470	3.2618	3.7852	3.0935	2.5431	4.9898	4.9629	1.7807		1.7756	7.0080	6.3617	6.3582
H15	2.8194	4.0368	2.2028	5.1322	1.1010	6.3946	2.7176	4.5486	2.5449	3.1055	5.5767	4.9560	1.7762	1.7756		7.2275	6.3582	6.8328
H16	4.5448	3.5062	5.9207	2.2005	7.0425	1.1006	4.6514	3.8915	6.3272	6.0418	2.4992	2.5312	8.0060	7.0080	7.2275		1.7807	1.7762
H17	3.6146	2.8410	4.8219	2.1985	6.1470	1.1000	3.7852	3.2618	4.9898	4.9629	3.0935	2.5431	7.0080	6.3617	6.3582	1.7807		1.7756
H18	4.0368	2.8194	5.1322	2.2028	6.3946	1.1010	4.5486	2.7176	5.5767	4.9560	2.5449	3.1055	7.2275	6.3582	6.8328	1.7762	1.7756

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	125.764	C1	C2	H8	118.646
C1	C3	C5	113.106	C1	C3	H9	109.315
C1	C3	H10	109.747	C2	C1	C3	125.764
C2	C1	H7	118.646	C2	C4	C6	113.106
C2	C4	H11	109.315	C2	C4	H12	109.747
C3	C1	H7	115.582	C3	C5	H13	111.160
C3	C5	H14	111.042	C3	C5	H15	111.322
C4	C2	H8	115.582	C4	C6	H16	111.160
C4	C6	H17	111.042	C4	C6	H18	111.322
C5	C3	H9	108.510	C5	C3	H10	109.689
C6	C4	H11	108.510	C6	C4	H12	109.689
H9	C3	H10	106.235	H11	C4	H12	106.235
H13	C5	H14	108.032	H13	C5	H15	107.565
H14	C5	H15	107.549	H16	C6	H17	108.032
H16	C6	H18	107.565	H17	C6	H18	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: BLYP/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: BLYP/6-311G*

States and conformations

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