CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.512560
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-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.674
C2	0.000	0.000	0.674
C3	1.223	0.000	-1.550
C4	-1.223	0.000	1.550
C5	1.309	-1.236	-2.461
C6	-1.309	1.236	2.461
H7	-0.974	-0.020	-1.201
H8	0.974	0.020	1.201
H9	1.216	0.913	-2.188
H10	2.134	0.070	-0.917
H11	-1.216	-0.913	2.188
H12	-2.134	-0.070	0.917
H13	2.199	-1.190	-3.121
H14	1.370	-2.168	-1.863
H15	0.413	-1.317	-3.112
H16	-2.199	1.190	3.121
H17	-1.370	2.168	1.863
H18	-0.413	1.317	3.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3471	1.5045	2.5374	2.5365	3.6145	1.1076	2.1124	2.1463	2.1487	3.2408	2.6621	3.4985	2.8275	2.8025	4.5439	3.6076	4.0298
C2	1.3471		2.5374	1.5045	3.6145	2.5365	2.1124	1.1076	3.2408	2.6621	2.1463	2.1487	4.5439	3.6076	4.0298	3.4985	2.8275	2.8025
C3	1.5045	2.5374		3.9483	1.5378	4.9011	2.2248	2.7616	1.1144	1.1111	4.5558	4.1661	2.1992	2.1957	2.1987	5.9108	4.8037	5.1133
C4	2.5374	1.5045	3.9483		4.9011	1.5378	2.7616	2.2248	4.5558	4.1661	1.1144	1.1111	5.9108	4.8037	5.1133	2.1992	2.1957	2.1987
C5	2.5365	3.6145	1.5378	4.9011		6.0977	2.8765	3.8856	2.1678	2.1841	5.3004	4.9615	1.1091	1.1093	1.1103	7.0243	6.1207	6.3674
C6	3.6145	2.5365	4.9011	1.5378	6.0977		3.8856	2.8765	5.3004	4.9615	2.1678	2.1841	7.0243	6.1207	6.3674	1.1091	1.1093	1.1103
H7	1.1076	2.1124	2.2248	2.7616	2.8765	3.8856		3.0924	2.5772	3.1220	3.5131	2.4147	3.8886	3.2477	2.6945	4.6519	3.7863	4.5505
H8	2.1124	1.1076	2.7616	2.2248	3.8856	2.8765	3.0924		3.5131	2.4147	2.5772	3.1220	4.6519	3.7863	4.5505	3.8886	3.2477	2.6945
H9	2.1463	3.2408	1.1144	4.5558	2.1678	5.3004	2.5772	3.5131		1.7809	5.3296	4.6719	2.5017	3.1021	2.5440	6.3185	4.9680	5.5602
H10	2.1487	2.6621	1.1111	4.1661	2.1841	4.9615	3.1220	2.4147	1.7809		4.6719	4.6467	2.5395	2.5471	3.1154	6.0272	4.9407	4.9271
H11	3.2408	2.1463	4.5558	1.1144	5.3004	2.1678	3.5131	2.5772	5.3296	4.6719		1.7809	6.3185	4.9680	5.5602	2.5017	3.1021	2.5440
H12	2.6621	2.1487	4.1661	1.1111	4.9615	2.1841	2.4147	3.1220	4.6719	4.6467	1.7809		6.0272	4.9407	4.9271	2.5395	2.5471	3.1154
H13	3.4985	4.5439	2.1992	5.9108	1.1091	7.0243	3.8886	4.6519	2.5017	2.5395	6.3185	6.0272		1.7955	1.7904	7.9975	6.9898	7.2083
H14	2.8275	3.6076	2.1957	4.8037	1.1093	6.1207	3.2477	3.7863	3.1021	2.5471	4.9680	4.9407	1.7955		1.7889	6.9898	6.3407	6.3315
H15	2.8025	4.0298	2.1987	5.1133	1.1103	6.3674	2.6945	4.5505	2.5440	3.1154	5.5602	4.9271	1.7904	1.7889		7.2083	6.3315	6.8097
H16	4.5439	3.4985	5.9108	2.1992	7.0243	1.1091	4.6519	3.8886	6.3185	6.0272	2.5017	2.5395	7.9975	6.9898	7.2083		1.7955	1.7904
H17	3.6076	2.8275	4.8037	2.1957	6.1207	1.1093	3.7863	3.2477	4.9680	4.9407	3.1021	2.5471	6.9898	6.3407	6.3315	1.7955		1.7889
H18	4.0298	2.8025	5.1133	2.1987	6.3674	1.1103	4.5505	2.6945	5.5602	4.9271	2.5440	3.1154	7.2083	6.3315	6.8097	1.7904	1.7889

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	125.605	C1	C2	H8	118.421
C1	C3	C5	112.964	C1	C3	H9	109.173
C1	C3	H10	109.551	C2	C1	C3	125.605
C2	C1	H7	118.421	C2	C4	C6	112.964
C2	C4	H11	109.173	C2	C4	H12	109.551
C3	C1	H7	115.964	C3	C5	H13	111.348
C3	C5	H14	111.056	C3	C5	H15	111.230
C4	C2	H8	115.964	C4	C6	H16	111.348
C4	C6	H17	111.056	C4	C6	H18	111.230
C5	C3	H9	108.591	C5	C3	H10	110.035
C6	C4	H11	108.591	C6	C4	H12	110.035
H9	C3	H10	106.301	H11	C4	H12	106.301
H13	C5	H14	108.070	H13	C5	H15	107.551
H14	C5	H15	107.407	H16	C6	H17	108.070
H16	C6	H18	107.551	H17	C6	H18	107.407

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-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: PBEPBE/cc-pVDZ

States and conformations

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