CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-235.123423
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 CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

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	1.234	0.000	-1.529
C4	-1.234	0.000	1.529
C5	1.327	-1.246	-2.416
C6	-1.327	1.246	2.416
H7	-0.952	-0.018	-1.195
H8	0.952	0.018	1.195
H9	1.236	0.892	-2.164
H10	2.119	0.067	-0.892
H11	-1.236	-0.892	2.164
H12	-2.119	-0.067	0.892
H13	2.217	-1.216	-3.044
H14	1.368	-2.148	-1.805
H15	0.456	-1.323	-3.069
H16	-2.217	1.216	3.044
H17	-1.368	2.148	1.805
H18	-0.456	1.323	3.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3366	1.5043	2.5199	2.5227	3.5807	1.0880	2.0924	2.1351	2.1321	3.2159	2.6326	3.4697	2.7888	2.7788	4.4918	3.5501	3.9906
C2	1.3366		2.5199	1.5043	3.5807	2.5227	2.0924	1.0880	3.2159	2.6326	2.1351	2.1321	4.4918	3.5501	3.9906	3.4697	2.7888	2.7788
C3	1.5043	2.5199		3.9293	1.5318	4.8647	2.2111	2.7384	1.0944	1.0925	4.5309	4.1363	2.1777	2.1699	2.1743	5.8566	4.7432	5.0740
C4	2.5199	1.5043	3.9293		4.8647	1.5318	2.7384	2.2111	4.5309	4.1363	1.0944	1.0925	5.8566	4.7432	5.0740	2.1777	2.1699	2.1743
C5	2.5227	3.5807	1.5318	4.8647		6.0485	2.8615	3.8435	2.1539	2.1617	5.2593	4.9196	1.0903	1.0902	1.0910	6.9588	6.0490	6.3131
C6	3.5807	2.5227	4.8647	1.5318	6.0485		3.8435	2.8615	5.2593	4.9196	2.1539	2.1617	6.9588	6.0490	6.3131	1.0903	1.0902	1.0910
H7	1.0880	2.0924	2.2111	2.7384	2.8615	3.8435		3.0557	2.5597	3.0871	3.4819	2.3920	3.8597	3.2078	2.6829	4.5928	3.7237	4.4972
H8	2.0924	1.0880	2.7384	2.2111	3.8435	2.8615	3.0557		3.4819	2.3920	2.5597	3.0871	4.5928	3.7237	4.4972	3.8597	3.2078	2.6829
H9	2.1351	3.2159	1.0944	4.5309	2.1539	5.2593	2.5597	3.4819		1.7537	5.2929	4.6384	2.4862	3.0635	2.5166	6.2568	4.9101	5.5161
H10	2.1321	2.6326	1.0925	4.1363	2.1617	4.9196	3.0871	2.3920	1.7537		4.6384	4.6007	2.5076	2.5113	3.0720	5.9680	4.8748	4.8888
H11	3.2159	2.1351	4.5309	1.0944	5.2593	2.1539	3.4819	2.5597	5.2929	4.6384		1.7537	6.2568	4.9101	5.5161	2.4862	3.0635	2.5166
H12	2.6326	2.1321	4.1363	1.0925	4.9196	2.1617	2.3920	3.0871	4.6384	4.6007	1.7537		5.9680	4.8748	4.8888	2.5076	2.5113	3.0720
H13	3.4697	4.4918	2.1777	5.8566	1.0903	6.9588	3.8597	4.5928	2.4862	2.5076	6.2568	5.9680		1.7674	1.7642	7.9148	6.9055	7.1389
H14	2.7888	3.5501	2.1699	4.7432	1.0902	6.0490	3.2078	3.7237	3.0635	2.5113	4.9101	4.8748	1.7674		1.7628	6.9055	6.2429	6.2557
H15	2.7788	3.9906	2.1743	5.0740	1.0910	6.3131	2.6829	4.4972	2.5166	3.0720	5.5161	4.8888	1.7642	1.7628		7.1389	6.2557	6.7459
H16	4.4918	3.4697	5.8566	2.1777	6.9588	1.0903	4.5928	3.8597	6.2568	5.9680	2.4862	2.5076	7.9148	6.9055	7.1389		1.7674	1.7642
H17	3.5501	2.7888	4.7432	2.1699	6.0490	1.0902	3.7237	3.2078	4.9101	4.8748	3.0635	2.5113	6.9055	6.2429	6.2557	1.7674		1.7628
H18	3.9906	2.7788	5.0740	2.1743	6.3131	1.0910	4.4972	2.6829	5.5161	4.8888	2.5166	3.0720	7.1389	6.2557	6.7459	1.7642	1.7628

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	124.893	C1	C2	H8	118.954
C1	C3	C5	112.380	C1	C3	H9	109.474
C1	C3	H10	109.351	C2	C1	C3	124.893
C2	C1	H7	118.954	C2	C4	C6	112.380
C2	C4	H11	109.474	C2	C4	H12	109.351
C3	C1	H7	116.144	C3	C5	H13	111.180
C3	C5	H14	110.571	C3	C5	H15	110.870
C4	C2	H8	116.144	C4	C6	H16	111.180
C4	C6	H17	110.571	C4	C6	H18	110.870
C5	C3	H9	109.064	C5	C3	H10	109.782
C6	C4	H11	109.064	C6	C4	H12	109.782
H9	C3	H10	106.623	H11	C4	H12	106.623
H13	C5	H14	108.302	H13	C5	H15	107.955
H14	C5	H15	107.841	H16	C6	H17	108.302
H16	C6	H18	107.955	H17	C6	H18	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

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