CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.738017
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 MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
C2	0.000	0.000	0.676
C3	1.273	0.000	-1.543
C4	-1.273	0.000	1.543
C5	1.378	-1.278	-2.437
C6	-1.378	1.278	2.437
H7	-0.959	-0.014	-1.219
H8	0.959	0.014	1.219
H9	1.275	0.894	-2.199
H10	2.164	0.067	-0.890
H11	-1.275	-0.894	2.199
H12	-2.164	-0.067	0.890
H13	2.289	-1.243	-3.059
H14	1.418	-2.188	-1.815
H15	0.505	-1.357	-3.107
H16	-2.289	1.243	3.059
H17	-1.418	2.188	1.815
H18	-0.505	1.357	3.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3513	1.5407	2.5583	2.5759	3.6362	1.1024	2.1238	2.1780	2.1753	3.2690	2.6715	3.5303	2.8457	2.8303	4.5530	3.6059	4.0508
C2	1.3513		2.5583	1.5407	3.6362	2.5759	2.1238	1.1024	3.2690	2.6715	2.1780	2.1753	4.5530	3.6059	4.0508	3.5303	2.8457	2.8303
C3	1.5407	2.5583		4.0014	1.5635	4.9503	2.2557	2.7803	1.1085	1.1065	4.6145	4.2115	2.2075	2.2100	2.2091	5.9508	4.8279	5.1607
C4	2.5583	1.5407	4.0014		4.9503	1.5635	2.7803	2.2557	4.6145	4.2115	1.1085	1.1065	5.9508	4.8279	5.1607	2.2075	2.2100	2.2091
C5	2.5759	3.6362	1.5635	4.9503		6.1553	2.9226	3.9007	2.1879	2.1961	5.3548	5.0077	1.1037	1.1033	1.1034	7.0714	6.1574	6.4213
C6	3.6362	2.5759	4.9503	1.5635	6.1553		3.9007	2.9226	5.3548	5.0077	2.1879	2.1961	7.0714	6.1574	6.4213	1.1037	1.1033	1.1034
H7	1.1024	2.1238	2.2557	2.7803	2.9226	3.9007		3.1025	2.6026	3.1411	3.5434	2.4295	3.9297	3.2762	2.7408	4.6529	3.7771	4.5615
H8	2.1238	1.1024	2.7803	2.2557	3.9007	2.9226	3.1025		3.5434	2.4295	2.6026	3.1411	4.6529	3.7771	4.5615	3.9297	3.2762	2.7408
H9	2.1780	3.2690	1.1085	4.6145	2.1879	5.3548	2.6026	3.5434		1.7852	5.3883	4.7208	2.5167	3.1095	2.5470	6.3610	5.0035	5.6157
H10	2.1753	2.6715	1.1065	4.2115	2.1961	5.0077	3.1411	2.4295	1.7852		4.7208	4.6810	2.5368	2.5492	3.1144	6.0662	4.9643	4.9763
H11	3.2690	2.1780	4.6145	1.1085	5.3548	2.1879	3.5434	2.6026	5.3883	4.7208		1.7852	6.3610	5.0035	5.6157	2.5167	3.1095	2.5470
H12	2.6715	2.1753	4.2115	1.1065	5.0077	2.1961	2.4295	3.1411	4.7208	4.6810	1.7852		6.0662	4.9643	4.9763	2.5368	2.5492	3.1144
H13	3.5303	4.5530	2.2075	5.9508	1.1037	7.0714	3.9297	4.6529	2.5167	2.5368	6.3610	6.0662		1.7889	1.7886	8.0348	7.0190	7.2517
H14	2.8457	3.6059	2.2100	4.8279	1.1033	6.1574	3.2762	3.7771	3.1095	2.5492	5.0035	4.9643	1.7889		1.7879	7.0190	6.3541	6.3638
H15	2.8303	4.0508	2.2091	5.1607	1.1034	6.4213	2.7408	4.5615	2.5470	3.1144	5.6157	4.9763	1.7886	1.7879		7.2517	6.3638	6.8567
H16	4.5530	3.5303	5.9508	2.2075	7.0714	1.1037	4.6529	3.9297	6.3610	6.0662	2.5167	2.5368	8.0348	7.0190	7.2517		1.7889	1.7886
H17	3.6059	2.8457	4.8279	2.2100	6.1574	1.1033	3.7771	3.2762	5.0035	4.9643	3.1095	2.5492	7.0190	6.3541	6.3638	1.7889		1.7879
H18	4.0508	2.8303	5.1607	2.2091	6.4213	1.1034	4.5615	2.7408	5.6157	4.9763	2.5470	3.1144	7.2517	6.3638	6.8567	1.7886	1.7879

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	124.270	C1	C2	H8	119.542
C1	C3	C5	112.153	C1	C3	H9	109.520
C1	C3	H10	109.421	C2	C1	C3	124.270
C2	C1	H7	119.542	C2	C4	C6	112.153
C2	C4	H11	109.520	C2	C4	H12	109.421
C3	C1	H7	116.183	C3	C5	H13	110.529
C3	C5	H14	110.750	C3	C5	H15	110.671
C4	C2	H8	116.183	C4	C6	H16	110.529
C4	C6	H17	110.750	C4	C6	H18	110.671
C5	C3	H9	108.740	C5	C3	H10	109.481
C6	C4	H11	108.740	C6	C4	H12	109.481
H9	C3	H10	107.407	H11	C4	H12	107.407
H13	C5	H14	108.303	H13	C5	H15	108.266
H14	C5	H15	108.232	H16	C6	H17	108.303
H16	C6	H18	108.266	H17	C6	H18	108.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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