CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.946359
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 B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/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	1.299	-1.227	-2.455
C6	-1.299	1.227	2.455
H7	-0.956	-0.013	-1.186
H8	0.956	0.013	1.186
H9	1.217	0.901	-2.160
H10	2.115	0.056	-0.915
H11	-1.217	-0.901	2.160
H12	-2.115	-0.056	0.915
H13	2.176	-1.177	-3.103
H14	1.359	-2.147	-1.872
H15	0.417	-1.297	-3.095
H16	-2.176	1.177	3.103
H17	-1.359	2.147	1.872
H18	-0.417	1.297	3.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3293	1.4999	2.5177	2.5298	3.5955	1.0886	2.0826	2.1283	2.1304	3.2051	2.6402	3.4732	2.8133	2.7864	4.5068	3.5906	3.9991
C2	1.3293		2.5177	1.4999	3.5955	2.5298	2.0826	1.0886	3.2051	2.6402	2.1283	2.1304	4.5068	3.5906	3.9991	3.4732	2.8133	2.7864
C3	1.4999	2.5177		3.9255	1.5340	4.8781	2.2037	2.7364	1.0953	1.0923	4.5193	4.1398	2.1788	2.1771	2.1796	5.8692	4.7843	5.0821
C4	2.5177	1.4999	3.9255		4.8781	1.5340	2.7364	2.2037	4.5193	4.1398	1.0953	1.0923	5.8692	4.7843	5.0821	2.1788	2.1771	2.1796
C5	2.5298	3.5955	1.5340	4.8781		6.0736	2.8582	3.8618	2.1503	2.1643	5.2668	4.9382	1.0910	1.0908	1.0917	6.9817	6.0974	6.3345
C6	3.5955	2.5298	4.8781	1.5340	6.0736		3.8618	2.8582	5.2668	4.9382	2.1503	2.1643	6.9817	6.0974	6.3345	1.0910	1.0908	1.0917
H7	1.0886	2.0826	2.2037	2.7364	2.8582	3.8618		3.0459	2.5509	3.0834	3.4714	2.3994	3.8517	3.2222	2.6795	4.6145	3.7657	4.5091
H8	2.0826	1.0886	2.7364	2.2037	3.8618	2.8582	3.0459		3.4714	2.3994	2.5509	3.0834	4.6145	3.7657	4.5091	3.8517	3.2222	2.6795
H9	2.1283	3.2051	1.0953	4.5193	2.1503	5.2668	2.5509	3.4714		1.7528	5.2762	4.6338	2.4752	3.0650	2.5194	6.2676	4.9445	5.5177
H10	2.1304	2.6402	1.0923	4.1398	2.1643	4.9382	3.0834	2.3994	1.7528		4.6338	4.6100	2.5117	2.5177	3.0767	5.9840	4.9205	4.9024
H11	3.2051	2.1283	4.5193	1.0953	5.2668	2.1503	3.4714	2.5509	5.2762	4.6338		1.7528	6.2676	4.9445	5.5177	2.4752	3.0650	2.5194
H12	2.6402	2.1304	4.1398	1.0923	4.9382	2.1643	2.3994	3.0834	4.6338	4.6100	1.7528		5.9840	4.9205	4.9024	2.5117	2.5177	3.0767
H13	3.4732	4.5068	2.1788	5.8692	1.0910	6.9817	3.8517	4.6145	2.4752	2.5117	6.2676	5.9840		1.7667	1.7628	7.9360	6.9493	7.1593
H14	2.8133	3.5906	2.1771	4.7843	1.0908	6.0974	3.2222	3.7657	3.0650	2.5177	4.9445	4.9205	1.7667		1.7619	6.9493	6.3125	6.3002
H15	2.7864	3.9991	2.1796	5.0821	1.0917	6.3345	2.6795	4.5091	2.5194	3.0767	5.5177	4.9024	1.7628	1.7619		7.1593	6.3002	6.7636
H16	4.5068	3.4732	5.8692	2.1788	6.9817	1.0910	4.6145	3.8517	6.2676	5.9840	2.4752	2.5117	7.9360	6.9493	7.1593		1.7667	1.7628
H17	3.5906	2.8133	4.7843	2.1771	6.0974	1.0908	3.7657	3.2222	4.9445	4.9205	3.0650	2.5177	6.9493	6.3125	6.3002	1.7667		1.7619
H18	3.9991	2.7864	5.0821	2.1796	6.3345	1.0917	4.5091	2.6795	5.5177	4.9024	2.5194	3.0767	7.1593	6.3002	6.7636	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	125.609	C1	C2	H8	118.592
C1	C3	C5	112.980	C1	C3	H9	109.196
C1	C3	H10	109.531	C2	C1	C3	125.609
C2	C1	H7	118.592	C2	C4	C6	112.980
C2	C4	H11	109.196	C2	C4	H12	109.531
C3	C1	H7	115.794	C3	C5	H13	111.080
C3	C5	H14	110.955	C3	C5	H15	111.103
C4	C2	H8	115.794	C4	C6	H16	111.080
C4	C6	H17	110.955	C4	C6	H18	111.103
C5	C3	H9	108.579	C5	C3	H10	109.842
C6	C4	H11	108.579	C6	C4	H12	109.842
H9	C3	H10	106.499	H11	C4	H12	106.499
H13	C5	H14	108.146	H13	C5	H15	107.738
H14	C5	H15	107.671	H16	C6	H17	108.146
H16	C6	H18	107.738	H17	C6	H18	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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