CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-235.584684
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 B2PLYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
C2	0.000	0.000	0.670
C3	1.227	0.000	-1.538
C4	-1.227	0.000	1.538
C5	1.308	-1.236	-2.445
C6	-1.308	1.236	2.445
H7	-0.957	-0.015	-1.193
H8	0.957	0.015	1.193
H9	1.228	0.899	-2.165
H10	2.119	0.057	-0.906
H11	-1.228	-0.899	2.165
H12	-2.119	-0.057	0.906
H13	2.192	-1.195	-3.087
H14	1.359	-2.150	-1.850
H15	0.429	-1.306	-3.091
H16	-2.192	1.195	3.087
H17	-1.359	2.150	1.850
H18	-0.429	1.306	3.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3403	1.5029	2.5261	2.5275	3.5976	1.0904	2.0942	2.1340	2.1330	3.2184	2.6417	3.4747	2.8041	2.7835	4.5108	3.5807	4.0040
C2	1.3403		2.5261	1.5029	3.5976	2.5275	2.0942	1.0904	3.2184	2.6417	2.1340	2.1330	4.5108	3.5807	4.0040	3.4747	2.8041	2.7835
C3	1.5029	2.5261		3.9350	1.5350	4.8804	2.2112	2.7439	1.0967	1.0945	4.5336	4.1442	2.1815	2.1768	2.1803	5.8742	4.7739	5.0863
C4	2.5261	1.5029	3.9350		4.8804	1.5350	2.7439	2.2112	4.5336	4.1442	1.0967	1.0945	5.8742	4.7739	5.0863	2.1815	2.1768	2.1803
C5	2.5275	3.5976	1.5350	4.8804		6.0717	2.8618	3.8626	2.1548	2.1668	5.2729	4.9364	1.0928	1.0924	1.0933	6.9829	6.0849	6.3340
C6	3.5976	2.5275	4.8804	1.5350	6.0717		3.8626	2.8618	5.2729	4.9364	2.1548	2.1668	6.9829	6.0849	6.3340	1.0928	1.0924	1.0933
H7	1.0904	2.0942	2.2112	2.7439	2.8618	3.8626		3.0583	2.5609	3.0902	3.4832	2.3995	3.8596	3.2181	2.6813	4.6155	3.7558	4.5132
H8	2.0942	1.0904	2.7439	2.2112	3.8626	2.8618	3.0583		3.4832	2.3995	2.5609	3.0902	4.6155	3.7558	4.5132	3.8596	3.2181	2.6813
H9	2.1340	3.2184	1.0967	4.5336	2.1548	5.2729	2.5609	3.4832		1.7577	5.2942	4.6427	2.4831	3.0688	2.5217	6.2746	4.9379	5.5260
H10	2.1330	2.6417	1.0945	4.1442	2.1668	4.9364	3.0902	2.3995	1.7577		4.6427	4.6109	2.5154	2.5176	3.0798	5.9854	4.9070	4.9017
H11	3.2184	2.1340	4.5336	1.0967	5.2729	2.1548	3.4832	2.5609	5.2942	4.6427		1.7577	6.2746	4.9379	5.5260	2.4831	3.0688	2.5217
H12	2.6417	2.1330	4.1442	1.0945	4.9364	2.1668	2.3995	3.0902	4.6427	4.6109	1.7577		5.9854	4.9070	4.9017	2.5154	2.5176	3.0798
H13	3.4747	4.5108	2.1815	5.8742	1.0928	6.9829	3.8596	4.6155	2.4831	2.5154	6.2746	5.9854		1.7705	1.7666	7.9401	6.9408	7.1613
H14	2.8041	3.5807	2.1768	4.7739	1.0924	6.0849	3.2181	3.7558	3.0688	2.5176	4.9379	4.9070	1.7705		1.7658	6.9408	6.2907	6.2889
H15	2.7835	4.0040	2.1803	5.0863	1.0933	6.3340	2.6813	4.5132	2.5217	3.0798	5.5260	4.9017	1.7666	1.7658		7.1613	6.2889	6.7649
H16	4.5108	3.4747	5.8742	2.1815	6.9829	1.0928	4.6155	3.8596	6.2746	5.9854	2.4831	2.5154	7.9401	6.9408	7.1613		1.7705	1.7666
H17	3.5807	2.8041	4.7739	2.1768	6.0849	1.0924	3.7558	3.2181	4.9379	4.9070	3.0688	2.5176	6.9408	6.2907	6.2889	1.7705		1.7658
H18	4.0040	2.7835	5.0863	2.1803	6.3340	1.0933	4.5132	2.6813	5.5260	4.9017	2.5217	3.0798	7.1613	6.2889	6.7649	1.7666	1.7658

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	125.267	C1	C2	H8	118.632
C1	C3	C5	112.605	C1	C3	H9	109.349
C1	C3	H10	109.401	C2	C1	C3	125.267
C2	C1	H7	118.632	C2	C4	C6	112.605
C2	C4	H11	109.349	C2	C4	H12	109.401
C3	C1	H7	116.096	C3	C5	H13	111.113
C3	C5	H14	110.761	C3	C5	H15	110.987
C4	C2	H8	116.096	C4	C6	H16	111.113
C4	C6	H17	110.761	C4	C6	H18	110.987
C5	C3	H9	108.782	C5	C3	H10	109.855
C6	C4	H11	108.782	C6	C4	H12	109.855
H9	C3	H10	106.670	H11	C4	H12	106.670
H13	C5	H14	108.233	H13	C5	H15	107.829
H14	C5	H15	107.784	H16	C6	H17	108.233
H16	C6	H18	107.829	H17	C6	H18	107.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

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