CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-234.516300
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 mPW1PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.236	0.000	-1.526
C4	-1.236	0.000	1.526
C5	1.335	-1.294	-2.361
C6	-1.335	1.294	2.361
H7	-0.950	-0.029	-1.201
H8	0.950	0.029	1.201
H9	1.214	0.863	-2.205
H10	2.125	0.102	-0.893
H11	-1.214	-0.863	2.205
H12	-2.125	-0.102	0.893
H13	2.223	-1.279	-3.002
H14	1.394	-2.164	-1.699
H15	0.452	-1.408	-2.998
H16	-2.223	1.279	3.002
H17	-1.394	2.164	1.699
H18	-0.452	1.408	2.998

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3318	1.5054	2.5159	2.5160	3.5522	1.0904	2.0947	2.1421	2.1399	3.2347	2.6379	3.4690	2.7735	2.7616	4.4755	3.4956	3.9513
C2	1.3318		2.5159	1.5054	3.5522	2.5160	2.0947	1.0904	3.2347	2.6379	2.1421	2.1399	4.4755	3.4956	3.9513	3.4690	2.7735	2.7616
C3	1.5054	2.5159		3.9267	1.5434	4.8362	2.2096	2.7417	1.0985	1.0962	4.5462	4.1424	2.1886	2.1765	2.1829	5.8393	4.6901	5.0295
C4	2.5159	1.5054	3.9267		4.8362	1.5434	2.7417	2.2096	4.5462	4.1424	1.0985	1.0962	5.8393	4.6901	5.0295	2.1886	2.1765	2.1829
C5	2.5160	3.5522	1.5434	4.8362		6.0103	2.8579	3.8189	2.1658	2.1738	5.2474	4.8977	1.0949	1.0941	1.0954	6.9311	5.9907	6.2621
C6	3.5522	2.5160	4.8362	1.5434	6.0103		3.8189	2.8579	5.2474	4.8977	2.1658	2.1738	6.9311	5.9907	6.2621	1.0949	1.0941	1.0954
H7	1.0904	2.0947	2.2096	2.7417	2.8579	3.8189		3.0626	2.5468	3.0931	3.5169	2.4028	3.8563	3.2091	2.6640	4.5822	3.6628	4.4660
H8	2.0947	1.0904	2.7417	2.2096	3.8189	2.8579	3.0626		3.5169	2.4028	2.5468	3.0931	4.5822	3.6628	4.4660	3.8563	3.2091	2.6640
H9	2.1421	3.2347	1.0985	4.5462	2.1658	5.2474	2.5468	3.5169		1.7695	5.3226	4.6567	2.4978	3.0737	2.5229	6.2533	4.8725	5.4911
H10	2.1399	2.6379	1.0962	4.1424	2.1738	4.8977	3.0931	2.4028	1.7695		4.6567	4.6155	2.5225	2.5134	3.0838	5.9553	4.8331	4.8470
H11	3.2347	2.1421	4.5462	1.0985	5.2474	2.1658	3.5169	2.5468	5.3226	4.6567		1.7695	6.2533	4.8725	5.4911	2.4978	3.0737	2.5229
H12	2.6379	2.1399	4.1424	1.0962	4.8977	2.1738	2.4028	3.0931	4.6567	4.6155	1.7695		5.9553	4.8331	4.8470	2.5225	2.5134	3.0838
H13	3.4690	4.4755	2.1886	5.8393	1.0949	6.9311	3.8563	4.5822	2.4978	2.5225	6.2533	5.9553		1.7795	1.7753	7.8965	6.8582	7.0977
H14	2.7735	3.4956	2.1765	4.6901	1.0941	5.9907	3.2091	3.6628	3.0737	2.5134	4.8725	4.8331	1.7795		1.7736	6.8582	6.1684	6.1831
H15	2.7616	3.9513	2.1829	5.0295	1.0954	6.2621	2.6640	4.4660	2.5229	3.0838	5.4911	4.8470	1.7753	1.7736		7.0977	6.1831	6.6861
H16	4.4755	3.4690	5.8393	2.1886	6.9311	1.0949	4.5822	3.8563	6.2533	5.9553	2.4978	2.5225	7.8965	6.8582	7.0977		1.7795	1.7753
H17	3.4956	2.7735	4.6901	2.1765	5.9907	1.0941	3.6628	3.2091	4.8725	4.8331	3.0737	2.5134	6.8582	6.1684	6.1831	1.7795		1.7736
H18	3.9513	2.7616	5.0295	2.1829	6.2621	1.0954	4.4660	2.6640	5.4911	4.8470	2.5229	3.0838	7.0977	6.1831	6.6861	1.7753	1.7736

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	124.826	C1	C2	H8	119.385
C1	C3	C5	111.218	C1	C3	H9	109.711
C1	C3	H10	109.680	C2	C1	C3	124.826
C2	C1	H7	119.385	C2	C4	C6	111.218
C2	C4	H11	109.711	C2	C4	H12	109.680
C3	C1	H7	115.768	C3	C5	H13	110.961
C3	C5	H14	110.054	C3	C5	H15	110.482
C4	C2	H8	115.768	C4	C6	H16	110.961
C4	C6	H17	110.054	C4	C6	H18	110.482
C5	C3	H9	108.963	C5	C3	H10	109.722
C6	C4	H11	108.963	C6	C4	H12	109.722
H9	C3	H10	107.467	H11	C4	H12	107.467
H13	C5	H14	108.769	H13	C5	H15	108.297
H14	C5	H15	108.204	H16	C6	H17	108.769
H16	C6	H18	108.297	H17	C6	H18	108.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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