CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-235.096694
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 MP2=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.671
C2	0.000	0.000	0.671
C3	1.229	0.000	-1.527
C4	-1.229	0.000	1.527
C5	1.320	-1.251	-2.401
C6	-1.320	1.251	2.401
H7	-0.955	-0.021	-1.192
H8	0.955	0.021	1.192
H9	1.228	0.885	-2.169
H10	2.112	0.073	-0.888
H11	-1.228	-0.885	2.169
H12	-2.112	-0.073	0.888
H13	2.208	-1.227	-3.032
H14	1.364	-2.146	-1.782
H15	0.448	-1.335	-3.049
H16	-2.208	1.227	3.032
H17	-1.364	2.146	1.782
H18	-0.448	1.335	3.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3426	1.4976	2.5185	2.5099	3.5703	1.0880	2.0942	2.1298	2.1239	3.2189	2.6262	3.4575	2.7745	2.7637	4.4829	3.5329	3.9782
C2	1.3426		2.5185	1.4976	3.5703	2.5099	2.0942	1.0880	3.2189	2.6262	2.1298	2.1239	4.4829	3.5329	3.9782	3.4575	2.7745	2.7637
C3	1.4976	2.5185		3.9203	1.5290	4.8469	2.2094	2.7333	1.0933	1.0917	4.5261	4.1230	2.1748	2.1651	2.1701	5.8398	4.7196	5.0535
C4	2.5185	1.4976	3.9203		4.8469	1.5290	2.7333	2.2094	4.5261	4.1230	1.0933	1.0917	5.8398	4.7196	5.0535	2.1748	2.1651	2.1701
C5	2.5099	3.5703	1.5290	4.8469		6.0242	2.8546	3.8294	2.1503	2.1604	5.2458	4.8974	1.0895	1.0891	1.0897	6.9360	6.0197	6.2866
C6	3.5703	2.5099	4.8469	1.5290	6.0242		3.8294	2.8546	5.2458	4.8974	2.1503	2.1604	6.9360	6.0197	6.2866	1.0895	1.0891	1.0897
H7	1.0880	2.0942	2.2094	2.7333	2.8546	3.8294		3.0555	2.5575	3.0828	3.4819	2.3814	3.8524	3.1999	2.6726	4.5799	3.7023	4.4820
H8	2.0942	1.0880	2.7333	2.2094	3.8294	2.8546	3.0555		3.4819	2.3814	2.5575	3.0828	4.5799	3.7023	4.4820	3.8524	3.1999	2.6726
H9	2.1298	3.2189	1.0933	4.5261	2.1503	5.2458	2.5575	3.4819		1.7550	5.2908	4.6285	2.4827	3.0582	2.5118	6.2436	4.8910	5.5001
H10	2.1239	2.6262	1.0917	4.1230	2.1604	4.8974	3.0828	2.3814	1.7550		4.6285	4.5840	2.5090	2.5057	3.0689	5.9465	4.8483	4.8633
H11	3.2189	2.1298	4.5261	1.0933	5.2458	2.1503	3.4819	2.5575	5.2908	4.6285		1.7550	6.2436	4.8910	5.5001	2.4827	3.0582	2.5118
H12	2.6262	2.1239	4.1230	1.0917	4.8974	2.1604	2.3814	3.0828	4.6285	4.5840	1.7550		5.9465	4.8483	4.8633	2.5090	2.5057	3.0689
H13	3.4575	4.4829	2.1748	5.8398	1.0895	6.9360	3.8524	4.5799	2.4827	2.5090	6.2436	5.9465		1.7662	1.7628	7.8929	6.8780	7.1137
H14	2.7745	3.5329	2.1651	4.7196	1.0891	6.0197	3.1999	3.7023	3.0582	2.5057	4.8910	4.8483	1.7662		1.7618	6.8780	6.2093	6.2239
H15	2.7637	3.9782	2.1701	5.0535	1.0897	6.2866	2.6726	4.4820	2.5118	3.0689	5.5001	4.8633	1.7628	1.7618		7.1137	6.2239	6.7176
H16	4.4829	3.4575	5.8398	2.1748	6.9360	1.0895	4.5799	3.8524	6.2436	5.9465	2.4827	2.5090	7.8929	6.8780	7.1137		1.7662	1.7628
H17	3.5329	2.7745	4.7196	2.1651	6.0197	1.0891	3.7023	3.1999	4.8910	4.8483	3.0582	2.5057	6.8780	6.2093	6.2239	1.7662		1.7618
H18	3.9782	2.7637	5.0535	2.1701	6.2866	1.0897	4.4820	2.6726	5.5001	4.8633	2.5118	3.0689	7.1137	6.2239	6.7176	1.7628	1.7618

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	124.846	C1	C2	H8	118.622
C1	C3	C5	112.051	C1	C3	H9	109.592
C1	C3	H10	109.223	C2	C1	C3	124.846
C2	C1	H7	118.622	C2	C4	C6	112.051
C2	C4	H11	109.592	C2	C4	H12	109.223
C3	C1	H7	116.521	C3	C5	H13	111.209
C3	C5	H14	110.456	C3	C5	H15	110.815
C4	C2	H8	116.521	C4	C6	H16	111.209
C4	C6	H17	110.456	C4	C6	H18	110.815
C5	C3	H9	109.038	C5	C3	H10	109.925
C6	C4	H11	109.038	C6	C4	H12	109.925
H9	C3	H10	106.875	H11	C4	H12	106.875
H13	C5	H14	108.337	H13	C5	H15	107.984
H14	C5	H15	107.924	H16	C6	H17	108.337
H16	C6	H18	107.984	H17	C6	H18	107.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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