CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.946354
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 B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
C2	0.000	0.000	0.665
C3	1.219	0.000	-1.538
C4	-1.219	0.000	1.538
C5	1.297	-1.225	-2.458
C6	-1.297	1.225	2.458
H7	-0.956	-0.014	-1.186
H8	0.956	0.014	1.186
H9	1.218	0.903	-2.158
H10	2.115	0.053	-0.915
H11	-1.218	-0.903	2.158
H12	-2.115	-0.053	0.915
H13	2.173	-1.175	-3.106
H14	1.356	-2.146	-1.877
H15	0.414	-1.293	-3.097
H16	-2.173	1.175	3.106
H17	-1.356	2.146	1.877
H18	-0.414	1.293	3.097

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3292	1.5000	2.5176	2.5297	3.5965	1.0887	2.0828	2.1284	2.1305	3.2043	2.6404	3.4732	2.8136	2.7858	4.5079	3.5927	3.9994
C2	1.3292		2.5176	1.5000	3.5965	2.5297	2.0828	1.0887	3.2043	2.6404	2.1284	2.1305	4.5079	3.5927	3.9994	3.4732	2.8136	2.7858
C3	1.5000	2.5176		3.9256	1.5341	4.8788	2.2034	2.7367	1.0953	1.0923	4.5188	4.1399	2.1790	2.1771	2.1796	5.8700	4.7859	5.0820
C4	2.5176	1.5000	3.9256		4.8788	1.5341	2.7367	2.2034	4.5188	4.1399	1.0953	1.0923	5.8700	4.7859	5.0820	2.1790	2.1771	2.1796
C5	2.5297	3.5965	1.5341	4.8788		6.0746	2.8565	3.8640	2.1502	2.1643	5.2670	4.9390	1.0910	1.0908	1.0916	6.9829	6.0993	6.3349
C6	3.5965	2.5297	4.8788	1.5341	6.0746		3.8640	2.8565	5.2670	4.9390	2.1502	2.1643	6.9829	6.0993	6.3349	1.0910	1.0908	1.0916
H7	1.0887	2.0828	2.2034	2.7367	2.8565	3.8640		3.0462	2.5515	3.0834	3.4704	2.3999	3.8503	3.2205	2.6770	4.6169	3.7694	4.5106
H8	2.0828	1.0887	2.7367	2.2034	3.8640	2.8565	3.0462		3.4704	2.3999	2.5515	3.0834	4.6169	3.7694	4.5106	3.8503	3.2205	2.6770
H9	2.1284	3.2043	1.0953	4.5188	2.1502	5.2670	2.5515	3.4704		1.7529	5.2752	4.6334	2.4750	3.0650	2.5194	6.2681	4.9457	5.5171
H10	2.1305	2.6404	1.0923	4.1399	2.1643	4.9390	3.0834	2.3999	1.7529		4.6334	4.6102	2.5122	2.5175	3.0766	5.9847	4.9224	4.9024
H11	3.2043	2.1284	4.5188	1.0953	5.2670	2.1502	3.4704	2.5515	5.2752	4.6334		1.7529	6.2681	4.9457	5.5171	2.4750	3.0650	2.5194
H12	2.6404	2.1305	4.1399	1.0923	4.9390	2.1643	2.3999	3.0834	4.6334	4.6102	1.7529		5.9847	4.9224	4.9024	2.5122	2.5175	3.0766
H13	3.4732	4.5079	2.1790	5.8700	1.0910	6.9829	3.8503	4.6169	2.4750	2.5122	6.2681	5.9847		1.7667	1.7628	7.9373	6.9512	7.1600
H14	2.8136	3.5927	2.1771	4.7859	1.0908	6.0993	3.2205	3.7694	3.0650	2.5175	4.9457	4.9224	1.7667		1.7619	6.9512	6.3151	6.3014
H15	2.7858	3.9994	2.1796	5.0820	1.0916	6.3349	2.6770	4.5106	2.5194	3.0766	5.5171	4.9024	1.7628	1.7619		7.1600	6.3014	6.7635
H16	4.5079	3.4732	5.8700	2.1790	6.9829	1.0910	4.6169	3.8503	6.2681	5.9847	2.4750	2.5122	7.9373	6.9512	7.1600		1.7667	1.7628
H17	3.5927	2.8136	4.7859	2.1771	6.0993	1.0908	3.7694	3.2205	4.9457	4.9224	3.0650	2.5175	6.9512	6.3151	6.3014	1.7667		1.7619
H18	3.9994	2.7858	5.0820	2.1796	6.3349	1.0916	4.5106	2.6770	5.5171	4.9024	2.5194	3.0766	7.1600	6.3014	6.7635	1.7628	1.7619

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	125.611	C1	C2	H8	118.611
C1	C3	C5	112.973	C1	C3	H9	109.195
C1	C3	H10	109.542	C2	C1	C3	125.611
C2	C1	H7	118.611	C2	C4	C6	112.973
C2	C4	H11	109.195	C2	C4	H12	109.542
C3	C1	H7	115.774	C3	C5	H13	111.092
C3	C5	H14	110.954	C3	C5	H15	111.096
C4	C2	H8	115.774	C4	C6	H16	111.092
C4	C6	H17	110.954	C4	C6	H18	111.096
C5	C3	H9	108.568	C5	C3	H10	109.846
C6	C4	H11	108.568	C6	C4	H12	109.846
H9	C3	H10	106.504	H11	C4	H12	106.504
H13	C5	H14	108.144	H13	C5	H15	107.733
H14	C5	H15	107.674	H16	C6	H17	108.144
H16	C6	H18	107.733	H17	C6	H18	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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