CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.588983
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 PBEPBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
C2	0.000	0.000	0.669
C3	1.220	0.000	-1.542
C4	-1.220	0.000	1.542
C5	1.299	-1.230	-2.459
C6	-1.299	1.230	2.459
H7	-0.965	-0.018	-1.193
H8	0.965	0.018	1.193
H9	1.219	0.908	-2.171
H10	2.122	0.059	-0.913
H11	-1.219	-0.908	2.171
H12	-2.122	-0.059	0.913
H13	2.182	-1.184	-3.112
H14	1.358	-2.156	-1.869
H15	0.410	-1.302	-3.102
H16	-2.182	1.184	3.112
H17	-1.358	2.156	1.869
H18	-0.410	1.302	3.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3381	1.5005	2.5256	2.5305	3.6033	1.0980	2.0972	2.1365	2.1369	3.2210	2.6476	3.4829	2.8161	2.7896	4.5232	3.5961	4.0105
C2	1.3381		2.5256	1.5005	3.6033	2.5305	2.0972	1.0980	3.2210	2.6476	2.1365	2.1369	4.5232	3.5961	4.0105	3.4829	2.8161	2.7896
C3	1.5005	2.5256		3.9331	1.5361	4.8853	2.2129	2.7470	1.1043	1.1012	4.5342	4.1476	2.1889	2.1847	2.1875	5.8854	4.7884	5.0911
C4	2.5256	1.5005	3.9331		4.8853	1.5361	2.7470	2.2129	4.5342	4.1476	1.1043	1.1012	5.8854	4.7884	5.0911	2.1889	2.1847	2.1875
C5	2.5305	3.6033	1.5361	4.8853		6.0814	2.8628	3.8736	2.1586	2.1744	5.2798	4.9441	1.0992	1.0990	1.0999	6.9984	6.1034	6.3445
C6	3.6033	2.5305	4.8853	1.5361	6.0814		3.8736	2.8628	5.2798	4.9441	2.1586	2.1744	6.9984	6.1034	6.3445	1.0992	1.0990	1.0999
H7	1.0980	2.0972	2.2129	2.7470	2.8628	3.8736		3.0688	2.5653	3.1006	3.4889	2.4033	3.8656	3.2280	2.6799	4.6326	3.7757	4.5274
H8	2.0972	1.0980	2.7470	2.2129	3.8736	2.8628	3.0688		3.4889	2.4033	2.5653	3.1006	4.6326	3.7757	4.5274	3.8656	3.2280	2.6799
H9	2.1365	3.2210	1.1043	4.5342	2.1586	5.2798	2.5653	3.4889		1.7665	5.2999	4.6481	2.4877	3.0814	2.5304	6.2889	4.9514	5.5328
H10	2.1369	2.6476	1.1012	4.1476	2.1744	4.9441	3.1006	2.4033	1.7665		4.6481	4.6218	2.5268	2.5302	3.0944	5.9992	4.9240	4.9067
H11	3.2210	2.1365	4.5342	1.1043	5.2798	2.1586	3.4889	2.5653	5.2999	4.6481		1.7665	6.2889	4.9514	5.5328	2.4877	3.0814	2.5304
H12	2.6476	2.1369	4.1476	1.1012	4.9441	2.1744	2.4033	3.1006	4.6481	4.6218	1.7665		5.9992	4.9240	4.9067	2.5268	2.5302	3.0944
H13	3.4829	4.5232	2.1889	5.8854	1.0992	6.9984	3.8656	4.6326	2.4877	2.5268	6.2889	5.9992		1.7800	1.7758	7.9617	6.9637	7.1772
H14	2.8161	3.5961	2.1847	4.7884	1.0990	6.1034	3.2280	3.7757	3.0814	2.5302	4.9514	4.9240	1.7800		1.7742	6.9637	6.3193	6.3079
H15	2.7896	4.0105	2.1875	5.0911	1.0999	6.3445	2.6799	4.5274	2.5304	3.0944	5.5328	4.9067	1.7758	1.7742		7.1772	6.3079	6.7780
H16	4.5232	3.4829	5.8854	2.1889	6.9984	1.0992	4.6326	3.8656	6.2889	5.9992	2.4877	2.5268	7.9617	6.9637	7.1772		1.7800	1.7758
H17	3.5961	2.8161	4.7884	2.1847	6.1034	1.0990	3.7757	3.2280	4.9514	4.9240	3.0814	2.5302	6.9637	6.3193	6.3079	1.7800		1.7742
H18	4.0105	2.7896	5.0911	2.1875	6.3445	1.0999	4.5274	2.6799	5.5328	4.9067	2.5304	3.0944	7.1772	6.3079	6.7780	1.7758	1.7742

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	125.579	C1	C2	H8	118.500
C1	C3	C5	112.881	C1	C3	H9	109.272
C1	C3	H10	109.488	C2	C1	C3	125.579
C2	C1	H7	118.500	C2	C4	C6	112.881
C2	C4	H11	109.272	C2	C4	H12	109.488
C3	C1	H7	115.914	C3	C5	H13	111.240
C3	C5	H14	110.918	C3	C5	H15	111.088
C4	C2	H8	115.914	C4	C6	H16	111.240
C4	C6	H17	110.918	C4	C6	H18	111.088
C5	C3	H9	108.572	C5	C3	H10	109.976
C6	C4	H11	108.572	C6	C4	H12	109.976
H9	C3	H10	106.440	H11	C4	H12	106.440
H13	C5	H14	108.151	H13	C5	H15	107.705
H14	C5	H15	107.583	H16	C6	H17	108.151
H16	C6	H18	107.705	H17	C6	H18	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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