CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-234.594251
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 CISD/6-31G

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

Geometric Data calculated at CISD/6-31G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
C2	0.000	0.000	0.669
C3	1.236	0.000	-1.542
C4	-1.236	0.000	1.542
C5	1.322	-1.246	-2.450
C6	-1.322	1.246	2.450
H7	-0.952	-0.013	-1.201
H8	0.952	0.013	1.201
H9	1.244	0.902	-2.168
H10	2.128	0.053	-0.905
H11	-1.244	-0.902	2.168
H12	-2.128	-0.053	0.905
H13	2.216	-1.212	-3.080
H14	1.362	-2.158	-1.847
H15	0.447	-1.313	-3.105
H16	-2.216	1.212	3.080
H17	-1.362	2.158	1.847
H18	-0.447	1.313	3.105

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3387	1.5130	2.5331	2.5438	3.6097	1.0906	2.0987	2.1461	2.1412	3.2263	2.6474	3.4914	2.8099	2.8026	4.5208	3.5833	4.0208
C2	1.3387		2.5331	1.5130	3.6097	2.5438	2.0987	1.0906	3.2263	2.6474	2.1461	2.1412	4.5208	3.5833	4.0208	3.4914	2.8099	2.8026
C3	1.5130	2.5331		3.9521	1.5443	4.9020	2.2150	2.7571	1.0978	1.0963	4.5523	4.1599	2.1898	2.1826	2.1885	5.8946	4.7838	5.1132
C4	2.5331	1.5130	3.9521		4.9020	1.5443	2.7571	2.2150	4.5523	4.1599	1.0978	1.0963	5.8946	4.7838	5.1132	2.1898	2.1826	2.1885
C5	2.5438	3.6097	1.5443	4.9020		6.1000	2.8730	3.8792	2.1675	2.1729	5.2939	4.9579	1.0940	1.0938	1.0948	7.0100	6.1031	6.3664
C6	3.6097	2.5438	4.9020	1.5443	6.1000		3.8792	2.8730	5.2939	4.9579	2.1675	2.1729	7.0100	6.1031	6.3664	1.0940	1.0938	1.0948
H7	1.0906	2.0987	2.2150	2.7571	2.8730	3.8792		3.0653	2.5680	3.0947	3.4960	2.4121	3.8737	3.2207	2.6971	4.6286	3.7636	4.5331
H8	2.0987	1.0906	2.7571	2.2150	3.8792	2.8730	3.0653		3.4960	2.4121	2.5680	3.0947	4.6286	3.7636	4.5331	3.8737	3.2207	2.6971
H9	2.1461	3.2263	1.0978	4.5523	2.1675	5.2939	2.5680	3.4960		1.7591	5.3139	4.6607	2.4987	3.0783	2.5334	6.2934	4.9480	5.5521
H10	2.1412	2.6474	1.0963	4.1599	2.1729	4.9579	3.0947	2.4121	1.7591		4.6607	4.6254	2.5177	2.5217	3.0865	6.0075	4.9171	4.9291
H11	3.2263	2.1461	4.5523	1.0978	5.2939	2.1675	3.4960	2.5680	5.3139	4.6607		1.7591	6.2934	4.9480	5.5521	2.4987	3.0783	2.5334
H12	2.6474	2.1412	4.1599	1.0963	4.9579	2.1729	2.4121	3.0947	4.6607	4.6254	1.7591		6.0075	4.9171	4.9291	2.5177	2.5217	3.0865
H13	3.4914	4.5208	2.1898	5.8946	1.0940	7.0100	3.8737	4.6286	2.4987	2.5177	6.2934	6.0075		1.7736	1.7712	7.9664	6.9588	7.1916
H14	2.8099	3.5833	2.1826	4.7838	1.0938	6.1031	3.2207	3.7636	3.0783	2.5217	4.9480	4.9171	1.7736		1.7697	6.9588	6.2991	6.3113
H15	2.8026	4.0208	2.1885	5.1132	1.0948	6.3664	2.6971	4.5331	2.5334	3.0865	5.5521	4.9291	1.7712	1.7697		7.1916	6.3113	6.8007
H16	4.5208	3.4914	5.8946	2.1898	7.0100	1.0940	4.6286	3.8737	6.2934	6.0075	2.4987	2.5177	7.9664	6.9588	7.1916		1.7736	1.7712
H17	3.5833	2.8099	4.7838	2.1826	6.1031	1.0938	3.7636	3.2207	4.9480	4.9171	3.0783	2.5217	6.9588	6.2991	6.3113	1.7736		1.7697
H18	4.0208	2.8026	5.1132	2.1885	6.3664	1.0948	4.5331	2.6971	5.5521	4.9291	2.5334	3.0865	7.1916	6.3113	6.8007	1.7712	1.7697

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	125.200	C1	C2	H8	119.167
C1	C3	C5	112.611	C1	C3	H9	109.546
C1	C3	H10	109.249	C2	C1	C3	125.200
C2	C1	H7	119.167	C2	C4	C6	112.611
C2	C4	H11	109.546	C2	C4	H12	109.249
C3	C1	H7	115.629	C3	C5	H13	111.049
C3	C5	H14	110.490	C3	C5	H15	110.903
C4	C2	H8	115.629	C4	C6	H16	111.049
C4	C6	H17	110.490	C4	C6	H18	110.903
C5	C3	H9	109.079	C5	C3	H10	109.584
C6	C4	H11	109.079	C6	C4	H12	109.584
H9	C3	H10	106.592	H11	C4	H12	106.592
H13	C5	H14	108.324	H13	C5	H15	108.044
H14	C5	H15	107.918	H16	C6	H17	108.324
H16	C6	H18	108.044	H17	C6	H18	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

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