CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.015049
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 MP3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.234	0.000	-1.529
C4	-1.234	0.000	1.529
C5	1.328	-1.250	-2.412
C6	-1.328	1.250	2.412
H7	-0.955	-0.021	-1.198
H8	0.955	0.021	1.198
H9	1.235	0.893	-2.168
H10	2.122	0.072	-0.889
H11	-1.235	-0.893	2.168
H12	-2.122	-0.072	0.889
H13	2.221	-1.220	-3.044
H14	1.372	-2.153	-1.796
H15	0.454	-1.332	-3.066
H16	-2.221	1.220	3.044
H17	-1.372	2.153	1.796
H18	-0.454	1.332	3.066

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3361	1.5044	2.5196	2.5232	3.5793	1.0924	2.0964	2.1383	2.1347	3.2196	2.6331	3.4739	2.7910	2.7809	4.4948	3.5481	3.9909
C2	1.3361		2.5196	1.5044	3.5793	2.5232	2.0964	1.0924	3.2196	2.6331	2.1383	2.1347	4.4948	3.5481	3.9909	3.4739	2.7910	2.7809
C3	1.5044	2.5196		3.9291	1.5332	4.8635	2.2139	2.7410	1.0984	1.0966	4.5341	4.1369	2.1818	2.1738	2.1791	5.8598	4.7412	5.0733
C4	2.5196	1.5044	3.9291		4.8635	1.5332	2.7410	2.2139	4.5341	4.1369	1.0984	1.0966	5.8598	4.7412	5.0733	2.1818	2.1738	2.1791
C5	2.5232	3.5793	1.5332	4.8635		6.0474	2.8629	3.8451	2.1587	2.1668	5.2603	4.9182	1.0946	1.0943	1.0952	6.9618	6.0476	6.3130
C6	3.5793	2.5232	4.8635	1.5332	6.0474		3.8451	2.8629	5.2603	4.9182	2.1587	2.1668	6.9618	6.0476	6.3130	1.0946	1.0943	1.0952
H7	1.0924	2.0964	2.2139	2.7410	2.8629	3.8451		3.0645	2.5634	3.0939	3.4886	2.3919	3.8646	3.2125	2.6826	4.5977	3.7231	4.5020
H8	2.0964	1.0924	2.7410	2.2139	3.8451	2.8629	3.0645		3.4886	2.3919	2.5634	3.0939	4.5977	3.7231	4.5020	3.8646	3.2125	2.6826
H9	2.1383	3.2196	1.0984	4.5341	2.1587	5.2603	2.5634	3.4886		1.7599	5.3001	4.6417	2.4914	3.0718	2.5239	6.2623	4.9087	5.5176
H10	2.1347	2.6331	1.0966	4.1369	2.1668	4.9182	3.0939	2.3919	1.7599		4.6417	4.6038	2.5145	2.5165	3.0813	5.9711	4.8735	4.8859
H11	3.2196	2.1383	4.5341	1.0984	5.2603	2.1587	3.4886	2.5634	5.3001	4.6417		1.7599	6.2623	4.9087	5.5176	2.4914	3.0718	2.5239
H12	2.6331	2.1347	4.1369	1.0966	4.9182	2.1668	2.3919	3.0939	4.6417	4.6038	1.7599		5.9711	4.8735	4.8859	2.5145	2.5165	3.0813
H13	3.4739	4.4948	2.1818	5.8598	1.0946	6.9618	3.8646	4.5977	2.4914	2.5145	6.2623	5.9711		1.7745	1.7710	7.9219	6.9077	7.1422
H14	2.7910	3.5481	2.1738	4.7412	1.0943	6.0476	3.2125	3.7231	3.0718	2.5165	4.9087	4.8735	1.7745		1.7695	6.9077	6.2428	6.2549
H15	2.7809	3.9909	2.1791	5.0733	1.0952	6.3130	2.6826	4.5020	2.5239	3.0813	5.5176	4.8859	1.7710	1.7695		7.1422	6.2549	6.7481
H16	4.4948	3.4739	5.8598	2.1818	6.9618	1.0946	4.5977	3.8646	6.2623	5.9711	2.4914	2.5145	7.9219	6.9077	7.1422		1.7745	1.7710
H17	3.5481	2.7910	4.7412	2.1738	6.0476	1.0943	3.7231	3.2125	4.9087	4.8735	3.0718	2.5165	6.9077	6.2428	6.2549	1.7745		1.7695
H18	3.9909	2.7809	5.0733	2.1791	6.3130	1.0952	4.5020	2.6826	5.5176	4.8859	2.5239	3.0813	7.1422	6.2549	6.7481	1.7710	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	124.896	C1	C2	H8	119.021
C1	C3	C5	112.326	C1	C3	H9	109.486
C1	C3	H10	109.308	C2	C1	C3	124.896
C2	C1	H7	119.021	C2	C4	C6	112.326
C2	C4	H11	109.486	C2	C4	H12	109.308
C3	C1	H7	116.073	C3	C5	H13	111.156
C3	C5	H14	110.543	C3	C5	H15	110.908
C4	C2	H8	116.073	C4	C6	H16	111.156
C4	C6	H17	110.543	C4	C6	H18	110.908
C5	C3	H9	109.111	C5	C3	H10	109.846
C6	C4	H11	109.111	C6	C4	H12	109.846
H9	C3	H10	106.600	H11	C4	H12	106.600
H13	C5	H14	108.327	H13	C5	H15	107.947
H14	C5	H15	107.838	H16	C6	H17	108.327
H16	C6	H18	107.947	H17	C6	H18	107.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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