CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-234.593023
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 CID/6-31G

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

Geometric Data calculated at CID/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	-1.541
C4	-1.236	0.000	1.541
C5	1.323	-1.246	-2.449
C6	-1.323	1.246	2.449
H7	-0.952	-0.013	-1.201
H8	0.952	0.013	1.201
H9	1.244	0.902	-2.167
H10	2.127	0.053	-0.904
H11	-1.244	-0.902	2.167
H12	-2.127	-0.053	0.904
H13	2.217	-1.211	-3.079
H14	1.362	-2.157	-1.846
H15	0.449	-1.313	-3.104
H16	-2.217	1.211	3.079
H17	-1.362	2.157	1.846
H18	-0.449	1.313	3.104

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3382	1.5128	2.5324	2.5436	3.6090	1.0905	2.0983	2.1458	2.1408	3.2255	2.6464	3.4911	2.8095	2.8027	4.5197	3.5823	4.0203
C2	1.3382		2.5324	1.5128	3.6090	2.5436	2.0983	1.0905	3.2255	2.6464	2.1458	2.1408	4.5197	3.5823	4.0203	3.4911	2.8095	2.8027
C3	1.5128	2.5324		3.9512	1.5440	4.9012	2.2147	2.7565	1.0977	1.0962	4.5513	4.1587	2.1894	2.1822	2.1882	5.8934	4.7828	5.1127
C4	2.5324	1.5128	3.9512		4.9012	1.5440	2.7565	2.2147	4.5513	4.1587	1.0977	1.0962	5.8934	4.7828	5.1127	2.1894	2.1822	2.1882
C5	2.5436	3.6090	1.5440	4.9012		6.0991	2.8730	3.8784	2.1673	2.1725	5.2929	4.9568	1.0938	1.0937	1.0946	7.0088	6.1020	6.3658
C6	3.6090	2.5436	4.9012	1.5440	6.0991		3.8784	2.8730	5.2929	4.9568	2.1673	2.1725	7.0088	6.1020	6.3658	1.0938	1.0937	1.0946
H7	1.0905	2.0983	2.2147	2.7565	2.8730	3.8784		3.0649	2.5677	3.0941	3.4953	2.4112	3.8735	3.2204	2.6973	4.6274	3.7626	4.5325
H8	2.0983	1.0905	2.7565	2.2147	3.8784	2.8730	3.0649		3.4953	2.4112	2.5677	3.0941	4.6274	3.7626	4.5325	3.8735	3.2204	2.6973
H9	2.1458	3.2255	1.0977	4.5513	2.1673	5.2929	2.5677	3.4953		1.7588	5.3128	4.6594	2.4984	3.0779	2.5331	6.2921	4.9468	5.5514
H10	2.1408	2.6464	1.0962	4.1587	2.1725	4.9568	3.0941	2.4112	1.7588		4.6594	4.6240	2.5171	2.5212	3.0860	6.0063	4.9159	4.9285
H11	3.2255	2.1458	4.5513	1.0977	5.2929	2.1673	3.4953	2.5677	5.3128	4.6594		1.7588	6.2921	4.9468	5.5514	2.4984	3.0779	2.5331
H12	2.6464	2.1408	4.1587	1.0962	4.9568	2.1725	2.4112	3.0941	4.6594	4.6240	1.7588		6.0063	4.9159	4.9285	2.5171	2.5212	3.0860
H13	3.4911	4.5197	2.1894	5.8934	1.0938	7.0088	3.8735	4.6274	2.4984	2.5171	6.2921	6.0063		1.7734	1.7711	7.9649	6.9575	7.1907
H14	2.8095	3.5823	2.1822	4.7828	1.0937	6.1020	3.2204	3.7626	3.0779	2.5212	4.9468	4.9159	1.7734		1.7695	6.9575	6.2978	6.3105
H15	2.8027	4.0203	2.1882	5.1127	1.0946	6.3658	2.6973	4.5325	2.5331	3.0860	5.5514	4.9285	1.7711	1.7695		7.1907	6.3105	6.8003
H16	4.5197	3.4911	5.8934	2.1894	7.0088	1.0938	4.6274	3.8735	6.2921	6.0063	2.4984	2.5171	7.9649	6.9575	7.1907		1.7734	1.7711
H17	3.5823	2.8095	4.7828	2.1822	6.1020	1.0937	3.7626	3.2204	4.9468	4.9159	3.0779	2.5212	6.9575	6.2978	6.3105	1.7734		1.7695
H18	4.0203	2.8027	5.1127	2.1882	6.3658	1.0946	4.5325	2.6973	5.5514	4.9285	2.5331	3.0860	7.1907	6.3105	6.8003	1.7711	1.7695

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	125.192	C1	C2	H8	119.180
C1	C3	C5	112.630	C1	C3	H9	109.545
C1	C3	H10	109.233	C2	C1	C3	125.192
C2	C1	H7	119.180	C2	C4	C6	112.630
C2	C4	H11	109.545	C2	C4	H12	109.233
C3	C1	H7	115.624	C3	C5	H13	111.045
C3	C5	H14	110.483	C3	C5	H15	110.903
C4	C2	H8	115.624	C4	C6	H16	111.045
C4	C6	H17	110.483	C4	C6	H18	110.903
C5	C3	H9	109.088	C5	C3	H10	109.577
C6	C4	H11	109.088	C6	C4	H12	109.577
H9	C3	H10	106.585	H11	C4	H12	106.585
H13	C5	H14	108.327	H13	C5	H15	108.050
H14	C5	H15	107.921	H16	C6	H17	108.327
H16	C6	H18	108.050	H17	C6	H18	107.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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