CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.127686
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 QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.674
C2	0.000	0.000	0.674
C3	1.239	0.000	-1.541
C4	-1.239	0.000	1.541
C5	1.333	-1.254	-2.428
C6	-1.333	1.254	2.428
H7	-0.967	-0.018	-1.205
H8	0.967	0.018	1.205
H9	1.234	0.900	-2.188
H10	2.137	0.075	-0.899
H11	-1.234	-0.900	2.188
H12	-2.137	-0.075	0.899
H13	2.230	-1.222	-3.073
H14	1.383	-2.168	-1.809
H15	0.446	-1.339	-3.085
H16	-2.230	1.222	3.073
H17	-1.383	2.168	1.809
H18	-0.446	1.339	3.085

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3484	1.5124	2.5385	2.5348	3.6020	1.1026	2.1129	2.1506	2.1506	3.2445	2.6552	3.4958	2.8108	2.7939	4.5285	3.5748	4.0157
C2	1.3484		2.5385	1.5124	3.6020	2.5348	2.1129	1.1026	3.2445	2.6552	2.1506	2.1506	4.5285	3.5748	4.0157	3.4958	2.8108	2.7939
C3	1.5124	2.5385		3.9553	1.5388	4.8933	2.2314	2.7593	1.1087	1.1066	4.5646	4.1669	2.1958	2.1893	2.1923	5.9008	4.7749	5.1028
C4	2.5385	1.5124	3.9553		4.8933	1.5388	2.7593	2.2314	4.5646	4.1669	1.1087	1.1066	5.9008	4.7749	5.1028	2.1958	2.1893	2.1923
C5	2.5348	3.6020	1.5388	4.8933		6.0812	2.8827	3.8667	2.1696	2.1803	5.2939	4.9500	1.1053	1.1055	1.1064	7.0063	6.0860	6.3474
C6	3.6020	2.5348	4.8933	1.5388	6.0812		3.8667	2.8827	5.2939	4.9500	2.1696	2.1803	7.0063	6.0860	6.3474	1.1053	1.1055	1.1064
H7	1.1026	2.1129	2.2314	2.7593	2.8827	3.8667		3.0890	2.5793	3.1204	3.5158	2.4083	3.8933	3.2412	2.6977	4.6295	3.7465	4.5295
H8	2.1129	1.1026	2.7593	2.2314	3.8667	2.8827	3.0890		3.5158	2.4083	2.5793	3.1204	4.6295	3.7465	4.5295	3.8933	3.2412	2.6977
H9	2.1506	3.2445	1.1087	4.5646	2.1696	5.2939	2.5793	3.5158		1.7773	5.3371	4.6744	2.5060	3.0953	2.5376	6.3072	4.9429	5.5521
H10	2.1506	2.6552	1.1066	4.1669	2.1803	4.9500	3.1204	2.4083	1.7773		4.6744	4.6402	2.5333	2.5360	3.1048	6.0139	4.9097	4.9141
H11	3.2445	2.1506	4.5646	1.1087	5.2939	2.1696	3.5158	2.5793	5.3371	4.6744		1.7773	6.3072	4.9429	5.5521	2.5060	3.0953	2.5376
H12	2.6552	2.1506	4.1669	1.1066	4.9500	2.1803	2.4083	3.1204	4.6744	4.6402	1.7773		6.0139	4.9097	4.9141	2.5333	2.5360	3.1048
H13	3.4958	4.5285	2.1958	5.9008	1.1053	7.0063	3.8933	4.6295	2.5060	2.5333	6.3072	6.0139		1.7916	1.7876	7.9773	6.9555	7.1865
H14	2.8108	3.5748	2.1893	4.7749	1.1055	6.0860	3.2412	3.7465	3.0953	2.5360	4.9429	4.9097	1.7916		1.7867	6.9555	6.2882	6.2929
H15	2.7939	4.0157	2.1923	5.1028	1.1064	6.3474	2.6977	4.5295	2.5376	3.1048	5.5521	4.9141	1.7876	1.7867		7.1865	6.2929	6.7857
H16	4.5285	3.4958	5.9008	2.1958	7.0063	1.1053	4.6295	3.8933	6.3072	6.0139	2.5060	2.5333	7.9773	6.9555	7.1865		1.7916	1.7876
H17	3.5748	2.8108	4.7749	2.1893	6.0860	1.1055	3.7465	3.2412	4.9429	4.9097	3.0953	2.5360	6.9555	6.2882	6.2929	1.7916		1.7867
H18	4.0157	2.7939	5.1028	2.1923	6.3474	1.1064	4.5295	2.6977	5.5521	4.9141	2.5376	3.1048	7.1865	6.2929	6.7857	1.7876	1.7867

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	124.978	C1	C2	H8	118.748
C1	C3	C5	112.347	C1	C3	H9	109.300
C1	C3	H10	109.420	C2	C1	C3	124.978
C2	C1	H7	118.748	C2	C4	C6	112.347
C2	C4	H11	109.300	C2	C4	H12	109.420
C3	C1	H7	116.266	C3	C5	H13	111.230
C3	C5	H14	110.706	C3	C5	H15	110.890
C4	C2	H8	116.266	C4	C6	H16	111.230
C4	C6	H17	110.706	C4	C6	H18	110.890
C5	C3	H9	108.986	C5	C3	H10	109.928
C6	C4	H11	108.986	C6	C4	H12	109.928
H9	C3	H10	106.696	H11	C4	H12	106.696
H13	C5	H14	108.267	H13	C5	H15	107.852
H14	C5	H15	107.764	H16	C6	H17	108.267
H16	C6	H18	107.852	H17	C6	H18	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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