CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-234.228692
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 PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.672
C2	0.000	0.000	0.672
C3	1.242	0.000	-1.538
C4	-1.242	0.000	1.538
C5	1.341	-1.299	-2.385
C6	-1.341	1.299	2.385
H7	-0.959	-0.032	-1.210
H8	0.959	0.032	1.210
H9	1.221	0.872	-2.222
H10	2.139	0.099	-0.900
H11	-1.221	-0.872	2.222
H12	-2.139	-0.099	0.900
H13	2.234	-1.280	-3.033
H14	1.401	-2.179	-1.721
H15	0.448	-1.411	-3.026
H16	-2.234	1.280	3.033
H17	-1.401	2.179	1.721
H18	-0.448	1.411	3.026

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3442	1.5137	2.5350	2.5333	3.5817	1.1005	2.1131	2.1574	2.1536	3.2602	2.6565	3.4936	2.7946	2.7804	4.5121	3.5266	3.9831
C2	1.3442		2.5350	1.5137	3.5817	2.5333	2.1131	1.1005	3.2602	2.6565	2.1574	2.1536	4.5121	3.5266	3.9831	3.4936	2.7946	2.7804
C3	1.5137	2.5350		3.9532	1.5539	4.8726	2.2253	2.7631	1.1087	1.1060	4.5787	4.1692	2.2044	2.1924	2.1986	5.8835	4.7276	5.0668
C4	2.5350	1.5137	3.9532		4.8726	1.5539	2.7631	2.2253	4.5787	4.1692	1.1087	1.1060	5.8835	4.7276	5.0668	2.2044	2.1924	2.1986
C5	2.5333	3.5817	1.5539	4.8726		6.0569	2.8764	3.8525	2.1808	2.1905	5.2884	4.9332	1.1044	1.1034	1.1049	6.9846	6.0389	6.3099
C6	3.5817	2.5333	4.8726	1.5539	6.0569		3.8525	2.8764	5.2884	4.9332	2.1808	2.1905	6.9846	6.0389	6.3099	1.1044	1.1034	1.1049
H7	1.1005	2.1131	2.2253	2.7631	2.8764	3.8525		3.0895	2.5682	3.1169	3.5436	2.4185	3.8831	3.2308	2.6788	4.6212	3.6983	4.5044
H8	2.1131	1.1005	2.7631	2.2253	3.8525	2.8764	3.0895		3.5436	2.4185	2.5682	3.1169	4.6212	3.6983	4.5044	3.8831	3.2308	2.6788
H9	2.1574	3.2602	1.1087	4.5787	2.1808	5.2884	2.5682	3.5436		1.7860	5.3628	4.6885	2.5133	3.0972	2.5408	6.3027	4.9123	5.5332
H10	2.1536	2.6565	1.1060	4.1692	2.1905	4.9332	3.1169	2.4185	1.7860		4.6885	4.6458	2.5422	2.5317	3.1083	5.9992	4.8709	4.8809
H11	3.2602	2.1574	4.5787	1.1087	5.2884	2.1808	3.5436	2.5682	5.3628	4.6885		1.7860	6.3027	4.9123	5.5332	2.5133	3.0972	2.5408
H12	2.6565	2.1536	4.1692	1.1060	4.9332	2.1905	2.4185	3.1169	4.6885	4.6458	1.7860		5.9992	4.8709	4.8809	2.5422	2.5317	3.1083
H13	3.4936	4.5121	2.2044	5.8835	1.1044	6.9846	3.8831	4.6212	2.5133	2.5422	6.3027	5.9992		1.7956	1.7913	7.9575	6.9123	7.1516
H14	2.7946	3.5266	2.1924	4.7276	1.1034	6.0389	3.2308	3.6983	3.0972	2.5317	4.9123	4.8709	1.7956		1.7889	6.9123	6.2198	6.2318
H15	2.7804	3.9831	2.1986	5.0668	1.1049	6.3099	2.6788	4.5044	2.5408	3.1083	5.5332	4.8809	1.7913	1.7889		7.1516	6.2318	6.7368
H16	4.5121	3.4936	5.8835	2.2044	6.9846	1.1044	4.6212	3.8831	6.3027	5.9992	2.5133	2.5422	7.9575	6.9123	7.1516		1.7956	1.7913
H17	3.5266	2.7946	4.7276	2.1924	6.0389	1.1034	3.6983	3.2308	4.9123	4.8709	3.0972	2.5317	6.9123	6.2198	6.2318	1.7956		1.7889
H18	3.9831	2.7804	5.0668	2.1986	6.3099	1.1049	4.5044	2.6788	5.5332	4.8809	2.5408	3.1083	7.1516	6.2318	6.7368	1.7913	1.7889

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	124.896	C1	C2	H8	119.283
C1	C3	C5	111.342	C1	C3	H9	109.746
C1	C3	H10	109.608	C2	C1	C3	124.896
C2	C1	H7	119.283	C2	C4	C6	111.342
C2	C4	H11	109.746	C2	C4	H12	109.608
C3	C1	H7	115.795	C3	C5	H13	110.916
C3	C5	H14	110.028	C3	C5	H15	110.430
C4	C2	H8	115.795	C4	C6	H16	110.916
C4	C6	H17	110.028	C4	C6	H18	110.430
C5	C3	H9	108.831	C5	C3	H10	109.730
C6	C4	H11	108.831	C6	C4	H12	109.730
H9	C3	H10	107.499	H11	C4	H12	107.499
H13	C5	H14	108.839	H13	C5	H15	108.350
H14	C5	H15	108.207	H16	C6	H17	108.839
H16	C6	H18	108.350	H17	C6	H18	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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