CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-235.245257
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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.231	0.000	-1.530
C4	-1.231	0.000	1.530
C5	1.314	-1.252	-2.413
C6	-1.314	1.252	2.413
H7	-0.953	-0.020	-1.193
H8	0.953	0.020	1.193
H9	1.228	0.888	-2.172
H10	2.121	0.070	-0.899
H11	-1.228	-0.888	2.172
H12	-2.121	-0.070	0.899
H13	2.198	-1.226	-3.054
H14	1.361	-2.154	-1.800
H15	0.435	-1.333	-3.057
H16	-2.198	1.226	3.054
H17	-1.361	2.154	1.800
H18	-0.435	1.333	3.057

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3321	1.5041	2.5177	2.5191	3.5742	1.0892	2.0894	2.1362	2.1351	3.2169	2.6368	3.4693	2.7891	2.7723	4.4913	3.5459	3.9788
C2	1.3321		2.5177	1.5041	3.5742	2.5191	2.0894	1.0892	3.2169	2.6368	2.1362	2.1351	4.4913	3.5459	3.9788	3.4693	2.7891	2.7723
C3	1.5041	2.5177		3.9279	1.5343	4.8573	2.2098	2.7378	1.0957	1.0937	4.5319	4.1403	2.1817	2.1749	2.1782	5.8544	4.7381	5.0595
C4	2.5177	1.5041	3.9279		4.8573	1.5343	2.7378	2.2098	4.5319	4.1403	1.0957	1.0937	5.8544	4.7381	5.0595	2.1817	2.1749	2.1782
C5	2.5191	3.5742	1.5343	4.8573		6.0388	2.8536	3.8413	2.1557	2.1666	5.2547	4.9157	1.0921	1.0921	1.0929	6.9542	6.0421	6.2983
C6	3.5742	2.5191	4.8573	1.5343	6.0388		3.8413	2.8536	5.2547	4.9157	2.1557	2.1666	6.9542	6.0421	6.2983	1.0921	1.0921	1.0929
H7	1.0892	2.0894	2.2098	2.7378	2.8536	3.8413		3.0544	2.5569	3.0895	3.4860	2.3967	3.8527	3.2060	2.6692	4.5980	3.7219	4.4910
H8	2.0894	1.0892	2.7378	2.2098	3.8413	2.8536	3.0544		3.4860	2.3967	2.5569	3.0895	4.5980	3.7219	4.4910	3.8527	3.2060	2.6692
H9	2.1362	3.2169	1.0957	4.5319	2.1557	5.2547	2.5569	3.4860		1.7572	5.2962	4.6435	2.4882	3.0681	2.5199	6.2573	4.9069	5.5049
H10	2.1351	2.6368	1.0937	4.1403	2.1666	4.9157	3.0895	2.3967	1.7572		4.6435	4.6097	2.5163	2.5174	3.0781	5.9677	4.8737	4.8764
H11	3.2169	2.1362	4.5319	1.0957	5.2547	2.1557	3.4860	2.5569	5.2962	4.6435		1.7572	6.2573	4.9069	5.5049	2.4882	3.0681	2.5199
H12	2.6368	2.1351	4.1403	1.0937	4.9157	2.1666	2.3967	3.0895	4.6435	4.6097	1.7572		5.9677	4.8737	4.8764	2.5163	2.5174	3.0781
H13	3.4693	4.4913	2.1817	5.8544	1.0921	6.9542	3.8527	4.5980	2.4882	2.5163	6.2573	5.9677		1.7701	1.7664	7.9146	6.9031	7.1295
H14	2.7891	3.5459	2.1749	4.7381	1.0921	6.0421	3.2060	3.7219	3.0681	2.5174	4.9069	4.8737	1.7701		1.7649	6.9031	6.2395	6.2434
H15	2.7723	3.9788	2.1782	5.0595	1.0929	6.2983	2.6692	4.4910	2.5199	3.0781	5.5049	4.8764	1.7664	1.7649		7.1295	6.2434	6.7275
H16	4.4913	3.4693	5.8544	2.1817	6.9542	1.0921	4.5980	3.8527	6.2573	5.9677	2.4882	2.5163	7.9146	6.9031	7.1295		1.7701	1.7664
H17	3.5459	2.7891	4.7381	2.1749	6.0421	1.0921	3.7219	3.2060	4.9069	4.8737	3.0681	2.5174	6.9031	6.2395	6.2434	1.7701		1.7649
H18	3.9788	2.7723	5.0595	2.1782	6.2983	1.0929	4.4910	2.6692	5.5049	4.8764	2.5199	3.0781	7.1295	6.2434	6.7275	1.7664	1.7649

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	125.069	C1	C2	H8	118.954
C1	C3	C5	112.010	C1	C3	H9	109.507
C1	C3	H10	109.537	C2	C1	C3	125.069
C2	C1	H7	118.954	C2	C4	C6	112.010
C2	C4	H11	109.507	C2	C4	H12	109.537
C3	C1	H7	115.967	C3	C5	H13	111.224
C3	C5	H14	110.681	C3	C5	H15	110.893
C4	C2	H8	115.967	C4	C6	H16	111.224
C4	C6	H17	110.681	C4	C6	H18	110.893
C5	C3	H9	108.963	C5	C3	H10	109.929
C6	C4	H11	108.963	C6	C4	H12	109.929
H9	C3	H10	106.752	H11	C4	H12	106.752
H13	C5	H14	108.278	H13	C5	H15	107.881
H14	C5	H15	107.751	H16	C6	H17	108.278
H16	C6	H18	107.881	H17	C6	H18	107.751

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(2df,p)

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(2df,p)

States and conformations

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