CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-235.551042
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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.221	0.000	-1.535
C4	-1.221	0.000	1.535
C5	1.299	-1.230	-2.440
C6	-1.299	1.230	2.440
H7	-0.959	-0.018	-1.192
H8	0.959	0.018	1.192
H9	1.222	0.903	-2.164
H10	2.119	0.058	-0.907
H11	-1.222	-0.903	2.164
H12	-2.119	-0.058	0.907
H13	2.182	-1.192	-3.087
H14	1.350	-2.149	-1.846
H15	0.416	-1.302	-3.086
H16	-2.182	1.192	3.087
H17	-1.350	2.149	1.846
H18	-0.416	1.302	3.086

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3337	1.4982	2.5177	2.5191	3.5854	1.0932	2.0913	2.1331	2.1330	3.2128	2.6397	3.4700	2.7982	2.7785	4.5027	3.5713	3.9940
C2	1.3337		2.5177	1.4982	3.5854	2.5191	2.0913	1.0932	3.2128	2.6397	2.1331	2.1330	4.5027	3.5713	3.9940	3.4700	2.7982	2.7785
C3	1.4982	2.5177		3.9228	1.5295	4.8647	2.2069	2.7391	1.1001	1.0973	4.5240	4.1374	2.1804	2.1753	2.1792	5.8622	4.7600	5.0722
C4	2.5177	1.4982	3.9228		4.8647	1.5295	2.7391	2.2069	4.5240	4.1374	1.1001	1.0973	5.8622	4.7600	5.0722	2.1804	2.1753	2.1792
C5	2.5191	3.5854	1.5295	4.8647		6.0516	2.8508	3.8553	2.1522	2.1646	5.2594	4.9248	1.0956	1.0953	1.0963	6.9668	6.0668	6.3160
C6	3.5854	2.5191	4.8647	1.5295	6.0516		3.8553	2.8508	5.2594	4.9248	2.1522	2.1646	6.9668	6.0668	6.3160	1.0956	1.0953	1.0963
H7	1.0932	2.0913	2.2069	2.7391	2.8508	3.8553		3.0592	2.5594	3.0917	3.4801	2.3977	3.8523	3.2094	2.6698	4.6114	3.7516	4.5093
H8	2.0913	1.0932	2.7391	2.2069	3.8553	2.8508	3.0592		3.4801	2.3977	2.5594	3.0917	4.6114	3.7516	4.5093	3.8523	3.2094	2.6698
H9	2.1331	3.2128	1.1001	4.5240	2.1522	5.2594	2.5594	3.4801		1.7598	5.2882	4.6383	2.4825	3.0708	2.5220	6.2647	4.9242	5.5140
H10	2.1330	2.6397	1.0973	4.1374	2.1646	4.9248	3.0917	2.3977	1.7598		4.6383	4.6105	2.5143	2.5194	3.0822	5.9777	4.8965	4.8898
H11	3.2128	2.1331	4.5240	1.1001	5.2594	2.1522	3.4801	2.5594	5.2882	4.6383		1.7598	6.2647	4.9242	5.5140	2.4825	3.0708	2.5220
H12	2.6397	2.1330	4.1374	1.0973	4.9248	2.1646	2.3977	3.0917	4.6383	4.6105	1.7598		5.9777	4.8965	4.8898	2.5143	2.5194	3.0822
H13	3.4700	4.5027	2.1804	5.8622	1.0956	6.9668	3.8523	4.6114	2.4825	2.5143	6.2647	5.9777		1.7744	1.7701	7.9279	6.9262	7.1467
H14	2.7982	3.5713	2.1753	4.7600	1.0953	6.0668	3.2094	3.7516	3.0708	2.5194	4.9242	4.8965	1.7744		1.7685	6.9262	6.2761	6.2729
H15	2.7785	3.9940	2.1792	5.0722	1.0963	6.3160	2.6698	4.5093	2.5220	3.0822	5.5140	4.8898	1.7701	1.7685		7.1467	6.2729	6.7502
H16	4.5027	3.4700	5.8622	2.1804	6.9668	1.0956	4.6114	3.8523	6.2647	5.9777	2.4825	2.5143	7.9279	6.9262	7.1467		1.7744	1.7701
H17	3.5713	2.7982	4.7600	2.1753	6.0668	1.0953	3.7516	3.2094	4.9242	4.8965	3.0708	2.5194	6.9262	6.2761	6.2729	1.7744		1.7685
H18	3.9940	2.7785	5.0722	2.1792	6.3160	1.0963	4.5093	2.6698	5.5140	4.8898	2.5220	3.0822	7.1467	6.2729	6.7502	1.7701	1.7685

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	125.411	C1	C2	H8	118.682
C1	C3	C5	112.606	C1	C3	H9	109.405
C1	C3	H10	109.567	C2	C1	C3	125.411
C2	C1	H7	118.682	C2	C4	C6	112.606
C2	C4	H11	109.405	C2	C4	H12	109.567
C3	C1	H7	115.899	C3	C5	H13	111.246
C3	C5	H14	110.855	C3	C5	H15	111.101
C4	C2	H8	115.899	C4	C6	H16	111.246
C4	C6	H17	110.855	C4	C6	H18	111.101
C5	C3	H9	108.761	C5	C3	H10	109.887
C6	C4	H11	108.761	C6	C4	H12	109.887
H9	C3	H10	106.420	H11	C4	H12	106.420
H13	C5	H14	108.177	H13	C5	H15	107.712
H14	C5	H15	107.596	H16	C6	H17	108.177
H16	C6	H18	107.712	H17	C6	H18	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

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