CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-235.563631
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/cc-pVDZ

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.219	0.000	-1.537
C4	-1.219	0.000	1.537
C5	1.303	-1.227	-2.442
C6	-1.303	1.227	2.442
H7	-0.966	-0.018	-1.192
H8	0.966	0.018	1.192
H9	1.215	0.908	-2.168
H10	2.121	0.066	-0.905
H11	-1.215	-0.908	2.168
H12	-2.121	-0.066	0.905
H13	2.190	-1.185	-3.093
H14	1.358	-2.153	-1.848
H15	0.416	-1.304	-3.093
H16	-2.190	1.185	3.093
H17	-1.358	2.153	1.848
H18	-0.416	1.304	3.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	1.4973	2.5197	2.5201	3.5885	1.0994	2.0963	2.1329	2.1351	3.2158	2.6415	3.4756	2.8056	2.7840	4.5105	3.5793	4.0019
C2	1.3361		2.5197	1.4973	3.5885	2.5201	2.0963	1.0994	3.2158	2.6415	2.1329	2.1351	4.5105	3.5793	4.0019	3.4756	2.8056	2.7840
C3	1.4973	2.5197		3.9238	1.5273	4.8684	2.2127	2.7408	1.1056	1.1028	4.5248	4.1383	2.1834	2.1796	2.1829	5.8705	4.7684	5.0800
C4	2.5197	1.4973	3.9238		4.8684	1.5273	2.7408	2.2127	4.5248	4.1383	1.1056	1.1028	5.8705	4.7684	5.0800	2.1834	2.1796	2.1829
C5	2.5201	3.5885	1.5273	4.8684		6.0557	2.8588	3.8566	2.1546	2.1687	5.2622	4.9271	1.1010	1.1012	1.1022	6.9754	6.0756	6.3241
C6	3.5885	2.5201	4.8684	1.5273	6.0557		3.8566	2.8588	5.2622	4.9271	2.1546	2.1687	6.9754	6.0756	6.3241	1.1010	1.1012	1.1022
H7	1.0994	2.0963	2.2127	2.7408	2.8588	3.8566		3.0694	2.5626	3.1016	3.4845	2.3946	3.8647	3.2232	2.6786	4.6159	3.7565	4.5176
H8	2.0963	1.0994	2.7408	2.2127	3.8566	2.8588	3.0694		3.4845	2.3946	2.5626	3.1016	4.6159	3.7565	4.5176	3.8647	3.2232	2.6786
H9	2.1329	3.2158	1.1056	4.5248	2.1546	5.2622	2.5626	3.4845		1.7676	5.2911	4.6387	2.4876	3.0808	2.5270	6.2723	4.9291	5.5214
H10	2.1351	2.6415	1.1028	4.1383	2.1687	4.9271	3.1016	2.3946	1.7676		4.6387	4.6138	2.5209	2.5284	3.0929	5.9851	4.9031	4.8940
H11	3.2158	2.1329	4.5248	1.1056	5.2622	2.1546	3.4845	2.5626	5.2911	4.6387		1.7676	6.2723	4.9291	5.5214	2.4876	3.0808	2.5270
H12	2.6415	2.1351	4.1383	1.1028	4.9271	2.1687	2.3946	3.1016	4.6387	4.6138	1.7676		5.9851	4.9031	4.8940	2.5209	2.5284	3.0929
H13	3.4756	4.5105	2.1834	5.8705	1.1010	6.9754	3.8647	4.6159	2.4876	2.5209	6.2723	5.9851		1.7826	1.7778	7.9413	6.9386	7.1586
H14	2.8056	3.5793	2.1796	4.7684	1.1012	6.0756	3.2232	3.7565	3.0808	2.5284	4.9291	4.9031	1.7826		1.7766	6.9386	6.2913	6.2855
H15	2.7840	4.0019	2.1829	5.0800	1.1022	6.3241	2.6786	4.5176	2.5270	3.0929	5.5214	4.8940	1.7778	1.7766		7.1586	6.2855	6.7637
H16	4.5105	3.4756	5.8705	2.1834	6.9754	1.1010	4.6159	3.8647	6.2723	5.9851	2.4876	2.5209	7.9413	6.9386	7.1586		1.7826	1.7778
H17	3.5793	2.8056	4.7684	2.1796	6.0756	1.1012	3.7565	3.2232	4.9291	4.9031	3.0808	2.5284	6.9386	6.2913	6.2855	1.7826		1.7766
H18	4.0019	2.7840	5.0800	2.1829	6.3241	1.1022	4.5176	2.6786	5.5214	4.8940	2.5270	3.0929	7.1586	6.2855	6.7637	1.7778	1.7766

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	125.470	C1	C2	H8	118.472
C1	C3	C5	112.857	C1	C3	H9	109.128
C1	C3	H10	109.472	C2	C1	C3	125.470
C2	C1	H7	118.472	C2	C4	C6	112.857
C2	C4	H11	109.128	C2	C4	H12	109.472
C3	C1	H7	116.050	C3	C5	H13	111.319
C3	C5	H14	110.999	C3	C5	H15	111.203
C4	C2	H8	116.050	C4	C6	H16	111.319
C4	C6	H17	110.999	C4	C6	H18	111.203
C5	C3	H9	108.783	C5	C3	H10	110.048
C6	C4	H11	108.783	C6	C4	H12	110.048
H9	C3	H10	106.335	H11	C4	H12	106.335
H13	C5	H14	108.081	H13	C5	H15	107.596
H14	C5	H15	107.472	H16	C6	H17	108.081
H16	C6	H18	107.596	H17	C6	H18	107.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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