CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.777878
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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

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	1.221	0.000	-1.541
C4	-1.221	0.000	1.541
C5	1.306	-1.228	-2.451
C6	-1.306	1.228	2.451
H7	-0.966	-0.016	-1.194
H8	0.966	0.016	1.194
H9	1.216	0.909	-2.171
H10	2.124	0.065	-0.911
H11	-1.216	-0.909	2.171
H12	-2.124	-0.065	0.911
H13	2.194	-1.182	-3.101
H14	1.364	-2.156	-1.860
H15	0.420	-1.305	-3.103
H16	-2.194	1.182	3.101
H17	-1.364	2.156	1.860
H18	-0.420	1.305	3.103

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3378	1.5002	2.5245	2.5278	3.5984	1.0996	2.0983	2.1355	2.1389	3.2201	2.6480	3.4826	2.8152	2.7934	4.5196	3.5920	4.0132
C2	1.3378		2.5245	1.5002	3.5984	2.5278	2.0983	1.0996	3.2201	2.6480	2.1355	2.1389	4.5196	3.5920	4.0132	3.4826	2.8152	2.7934
C3	1.5002	2.5245		3.9316	1.5310	4.8814	2.2145	2.7462	1.1063	1.1031	4.5320	4.1478	2.1863	2.1840	2.1872	5.8829	4.7846	5.0950
C4	2.5245	1.5002	3.9316		4.8814	1.5310	2.7462	2.2145	4.5320	4.1478	1.1063	1.1031	5.8829	4.7846	5.0950	2.1863	2.1840	2.1872
C5	2.5278	3.5984	1.5310	4.8814		6.0735	2.8659	3.8661	2.1573	2.1713	5.2748	4.9417	1.1016	1.1017	1.1026	6.9921	6.0961	6.3436
C6	3.5984	2.5278	4.8814	1.5310	6.0735		3.8661	2.8659	5.2748	4.9417	2.1573	2.1713	6.9921	6.0961	6.3436	1.1016	1.1017	1.1026
H7	1.0996	2.0983	2.2145	2.7462	2.8659	3.8661		3.0715	2.5635	3.1043	3.4900	2.4025	3.8713	3.2328	2.6886	4.6249	3.7682	4.5280
H8	2.0983	1.0996	2.7462	2.2145	3.8661	2.8659	3.0715		3.4900	2.4025	2.5635	3.1043	4.6249	3.7682	4.5280	3.8713	3.2328	2.6886
H9	2.1355	3.2201	1.1063	4.5320	2.1573	5.2748	2.5635	3.4900		1.7678	5.2980	4.6477	2.4894	3.0843	2.5304	6.2847	4.9452	5.5358
H10	2.1389	2.6480	1.1031	4.1478	2.1713	4.9417	3.1043	2.4025	1.7678		4.6477	4.6242	2.5218	2.5325	3.0962	5.9993	4.9205	4.9112
H11	3.2201	2.1355	4.5320	1.1063	5.2748	2.1573	3.4900	2.5635	5.2980	4.6477		1.7678	6.2847	4.9452	5.5358	2.4894	3.0843	2.5304
H12	2.6480	2.1389	4.1478	1.1031	4.9417	2.1713	2.4025	3.1043	4.6477	4.6242	1.7678		5.9993	4.9205	4.9112	2.5218	2.5325	3.0962
H13	3.4826	4.5196	2.1863	5.8829	1.1016	6.9921	3.8713	4.6249	2.4894	2.5218	6.2847	5.9993		1.7829	1.7782	7.9574	6.9580	7.1772
H14	2.8152	3.5920	2.1840	4.7846	1.1017	6.0961	3.2328	3.7682	3.0843	2.5325	4.9452	4.9205	1.7829		1.7774	6.9580	6.3140	6.3078
H15	2.7934	4.0132	2.1872	5.0950	1.1026	6.3436	2.6886	4.5280	2.5304	3.0962	5.5358	4.9112	1.7782	1.7774		7.1772	6.3078	6.7844
H16	4.5196	3.4826	5.8829	2.1863	6.9921	1.1016	4.6249	3.8713	6.2847	5.9993	2.4894	2.5218	7.9574	6.9580	7.1772		1.7829	1.7782
H17	3.5920	2.8152	4.7846	2.1840	6.0961	1.1017	3.7682	3.2328	4.9452	4.9205	3.0843	2.5325	6.9580	6.3140	6.3078	1.7829		1.7774
H18	4.0132	2.7934	5.0950	2.1872	6.3436	1.1026	4.5280	2.6886	5.5358	4.9112	2.5304	3.0962	7.1772	6.3078	6.7844	1.7782	1.7774

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	125.531	C1	C2	H8	118.500
C1	C3	C5	113.009	C1	C3	H9	109.094
C1	C3	H10	109.544	C2	C1	C3	125.531
C2	C1	H7	118.500	C2	C4	C6	113.009
C2	C4	H11	109.094	C2	C4	H12	109.544
C3	C1	H7	115.963	C3	C5	H13	111.257
C3	C5	H14	111.062	C3	C5	H15	111.265
C4	C2	H8	115.963	C4	C6	H16	111.257
C4	C6	H17	111.062	C4	C6	H18	111.265
C5	C3	H9	108.706	C5	C3	H10	109.973
C6	C4	H11	108.706	C6	C4	H12	109.973
H9	C3	H10	106.284	H11	C4	H12	106.284
H13	C5	H14	108.036	H13	C5	H15	107.563
H14	C5	H15	107.484	H16	C6	H17	108.036
H16	C6	H18	107.563	H17	C6	H18	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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