CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-235.534367
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 B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

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	1.227	0.000	-1.536
C4	-1.227	0.000	1.536
C5	1.315	-1.244	-2.430
C6	-1.315	1.244	2.430
H7	-0.957	-0.018	-1.194
H8	0.957	0.018	1.194
H9	1.225	0.894	-2.174
H10	2.121	0.068	-0.906
H11	-1.225	-0.894	2.174
H12	-2.121	-0.068	0.906
H13	2.200	-1.208	-3.072
H14	1.369	-2.153	-1.824
H15	0.436	-1.326	-3.077
H16	-2.200	1.208	3.072
H17	-1.369	2.153	1.824
H18	-0.436	1.326	3.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3374	1.5027	2.5233	2.5260	3.5889	1.0913	2.0938	2.1368	2.1348	3.2218	2.6419	3.4750	2.8010	2.7834	4.5047	3.5673	3.9972
C2	1.3374		2.5233	1.5027	3.5889	2.5260	2.0938	1.0913	3.2218	2.6419	2.1368	2.1348	4.5047	3.5673	3.9972	3.4750	2.8010	2.7834
C3	1.5027	2.5233		3.9321	1.5347	4.8726	2.2104	2.7433	1.0981	1.0957	4.5361	4.1440	2.1828	2.1771	2.1812	5.8685	4.7610	5.0797
C4	2.5233	1.5027	3.9321		4.8726	1.5347	2.7433	2.2104	4.5361	4.1440	1.0981	1.0957	5.8685	4.7610	5.0797	2.1828	2.1771	2.1812
C5	2.5260	3.5889	1.5347	4.8726		6.0608	2.8623	3.8541	2.1558	2.1667	5.2698	4.9310	1.0940	1.0935	1.0945	6.9745	6.0702	6.3245
C6	3.5889	2.5260	4.8726	1.5347	6.0608		3.8541	2.8623	5.2698	4.9310	2.1558	2.1667	6.9745	6.0702	6.3245	1.0940	1.0935	1.0945
H7	1.0913	2.0938	2.2104	2.7433	2.8623	3.8541		3.0595	2.5601	3.0917	3.4897	2.4009	3.8613	3.2191	2.6825	4.6092	3.7409	4.5072
H8	2.0938	1.0913	2.7433	2.2104	3.8541	2.8623	3.0595		3.4897	2.4009	2.5601	3.0917	4.6092	3.7409	4.5072	3.8613	3.2191	2.6825
H9	2.1368	3.2218	1.0981	4.5361	2.1558	5.2698	2.5601	3.4897		1.7583	5.3012	4.6479	2.4853	3.0708	2.5237	6.2728	4.9293	5.5238
H10	2.1348	2.6419	1.0957	4.1440	2.1667	4.9310	3.0917	2.4009	1.7583		4.6479	4.6136	2.5152	2.5186	3.0813	5.9825	4.8965	4.8968
H11	3.2218	2.1368	4.5361	1.0981	5.2698	2.1558	3.4897	2.5601	5.3012	4.6479		1.7583	6.2728	4.9293	5.5238	2.4853	3.0708	2.5237
H12	2.6419	2.1348	4.1440	1.0957	4.9310	2.1667	2.4009	3.0917	4.6479	4.6136	1.7583		5.9825	4.8965	4.8968	2.5152	2.5186	3.0813
H13	3.4750	4.5047	2.1828	5.8685	1.0940	6.9745	3.8613	4.6092	2.4853	2.5152	6.2728	5.9825		1.7723	1.7684	7.9339	6.9288	7.1538
H14	2.8010	3.5673	2.1771	4.7610	1.0935	6.0702	3.2191	3.7409	3.0708	2.5186	4.9293	4.8965	1.7723		1.7670	6.9288	6.2732	6.2757
H15	2.7834	3.9972	2.1812	5.0797	1.0945	6.3245	2.6825	4.5072	2.5237	3.0813	5.5238	4.8968	1.7684	1.7670		7.1538	6.2757	6.7573
H16	4.5047	3.4750	5.8685	2.1828	6.9745	1.0940	4.6092	3.8613	6.2728	5.9825	2.4853	2.5152	7.9339	6.9288	7.1538		1.7723	1.7684
H17	3.5673	2.8010	4.7610	2.1771	6.0702	1.0935	3.7409	3.2191	4.9293	4.8965	3.0708	2.5186	6.9288	6.2732	6.2757	1.7723		1.7670
H18	3.9972	2.7834	5.0797	2.1812	6.3245	1.0945	4.5072	2.6825	5.5238	4.8968	2.5237	3.0813	7.1538	6.2757	6.7573	1.7684	1.7670

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	125.259	C1	C2	H8	118.753
C1	C3	C5	112.527	C1	C3	H9	109.508
C1	C3	H10	109.491	C2	C1	C3	125.259
C2	C1	H7	118.753	C2	C4	C6	112.527
C2	C4	H11	109.508	C2	C4	H12	109.491
C3	C1	H7	115.979	C3	C5	H13	111.171
C3	C5	H14	110.745	C3	C5	H15	111.011
C4	C2	H8	115.979	C4	C6	H16	111.171
C4	C6	H17	110.745	C4	C6	H18	111.011
C5	C3	H9	108.804	C5	C3	H10	109.789
C6	C4	H11	108.804	C6	C4	H12	109.789
H9	C3	H10	106.541	H11	C4	H12	106.541
H13	C5	H14	108.235	H13	C5	H15	107.813
H14	C5	H15	107.728	H16	C6	H17	108.235
H16	C6	H18	107.813	H17	C6	H18	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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