CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.818555
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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-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	1.221	0.000	-1.536
C4	-1.221	0.000	1.536
C5	1.296	-1.222	-2.451
C6	-1.296	1.222	2.451
H7	-0.963	-0.015	-1.191
H8	0.963	0.015	1.191
H9	1.222	0.909	-2.158
H10	2.118	0.051	-0.904
H11	-1.222	-0.909	2.158
H12	-2.118	-0.051	0.904
H13	2.184	-1.181	-3.095
H14	1.342	-2.148	-1.865
H15	0.414	-1.283	-3.102
H16	-2.184	1.181	3.095
H17	-1.342	2.148	1.865
H18	-0.414	1.283	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		1.3357	1.4979	2.5193	2.5210	3.5922	1.0959	2.0935	2.1312	2.1320	3.2105	2.6382	3.4719	2.8015	2.7828	4.5079	3.5818	4.0040
C2	1.3357		2.5193	1.4979	3.5922	2.5210	2.0935	1.0959	3.2105	2.6382	2.1312	2.1320	4.5079	3.5818	4.0040	3.4719	2.8015	2.7828
C3	1.4979	2.5193		3.9239	1.5291	4.8711	2.2108	2.7391	1.1017	1.0988	4.5213	4.1358	2.1799	2.1768	2.1799	5.8677	4.7693	5.0824
C4	2.5193	1.4979	3.9239		4.8711	1.5291	2.7391	2.2108	4.5213	4.1358	1.1017	1.0988	5.8677	4.7693	5.0824	2.1799	2.1768	2.1799
C5	2.5210	3.5922	1.5291	4.8711		6.0609	2.8547	3.8613	2.1528	2.1661	5.2621	4.9284	1.0975	1.0974	1.0983	6.9747	6.0786	6.3281
C6	3.5922	2.5210	4.8711	1.5291	6.0609		3.8613	2.8547	5.2621	4.9284	2.1528	2.1661	6.9747	6.0786	6.3281	1.0975	1.0974	1.0983
H7	1.0959	2.0935	2.2108	2.7391	2.8547	3.8613		3.0633	2.5621	3.0952	3.4763	2.3928	3.8583	3.2120	2.6750	4.6140	3.7630	4.5189
H8	2.0935	1.0959	2.7391	2.2108	3.8613	2.8547	3.0633		3.4763	2.3928	2.5621	3.0952	4.6140	3.7630	4.5189	3.8583	3.2120	2.6750
H9	2.1312	3.2105	1.1017	4.5213	2.1528	5.2621	2.5621	3.4763		1.7643	5.2835	4.6323	2.4837	3.0740	2.5201	6.2668	4.9289	5.5218
H10	2.1320	2.6382	1.0988	4.1358	2.1661	4.9284	3.0952	2.3928	1.7643		4.6323	4.6073	2.5140	2.5224	3.0852	5.9814	4.9028	4.8969
H11	3.2105	2.1312	4.5213	1.1017	5.2621	2.1528	3.4763	2.5621	5.2835	4.6323		1.7643	6.2668	4.9289	5.5218	2.4837	3.0740	2.5201
H12	2.6382	2.1320	4.1358	1.0988	4.9284	2.1661	2.3928	3.0952	4.6323	4.6073	1.7643		5.9814	4.9028	4.8969	2.5140	2.5224	3.0852
H13	3.4719	4.5079	2.1799	5.8677	1.0975	6.9747	3.8583	4.6140	2.4837	2.5140	6.2668	5.9814		1.7776	1.7736	7.9352	6.9361	7.1570
H14	2.8015	3.5818	2.1768	4.7693	1.0974	6.0786	3.2120	3.7630	3.0740	2.5224	4.9289	4.9028	1.7776		1.7729	6.9361	6.2906	6.2870
H15	2.7828	4.0040	2.1799	5.0824	1.0983	6.3281	2.6750	4.5189	2.5201	3.0852	5.5218	4.8969	1.7736	1.7729		7.1570	6.2870	6.7652
H16	4.5079	3.4719	5.8677	2.1799	6.9747	1.0975	4.6140	3.8583	6.2668	5.9814	2.4837	2.5140	7.9352	6.9361	7.1570		1.7776	1.7736
H17	3.5818	2.8015	4.7693	2.1768	6.0786	1.0974	3.7630	3.2120	4.9289	4.9028	3.0740	2.5224	6.9361	6.2906	6.2870	1.7776		1.7729
H18	4.0040	2.7828	5.0824	2.1799	6.3281	1.0983	4.5189	2.6750	5.5218	4.8969	2.5201	3.0852	7.1570	6.2870	6.7652	1.7736	1.7729

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	125.413	C1	C2	H8	118.516
C1	C3	C5	112.771	C1	C3	H9	109.179
C1	C3	H10	109.415	C2	C1	C3	125.413
C2	C1	H7	118.516	C2	C4	C6	112.771
C2	C4	H11	109.179	C2	C4	H12	109.415
C3	C1	H7	116.065	C3	C5	H13	111.116
C3	C5	H14	110.880	C3	C5	H15	111.068
C4	C2	H8	116.065	C4	C6	H16	111.116
C4	C6	H17	110.880	C4	C6	H18	111.068
C5	C3	H9	108.742	C5	C3	H10	109.945
C6	C4	H11	108.742	C6	C4	H12	109.945
H9	C3	H10	106.594	H11	C4	H12	106.594
H13	C5	H14	108.176	H13	C5	H15	107.756
H14	C5	H15	107.701	H16	C6	H17	108.176
H16	C6	H18	107.756	H17	C6	H18	107.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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