CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.342475
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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-121G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.687
C2	0.000	0.000	0.687
C3	1.265	0.000	-1.553
C4	-1.265	0.000	1.553
C5	1.378	-1.290	-2.438
C6	-1.378	1.290	2.438
H7	-0.963	-0.024	-1.220
H8	0.963	0.024	1.220
H9	1.268	0.892	-2.209
H10	2.149	0.073	-0.893
H11	-1.268	-0.892	2.209
H12	-2.149	-0.073	0.893
H13	2.295	-1.270	-3.052
H14	1.404	-2.186	-1.795
H15	0.509	-1.377	-3.114
H16	-2.295	1.270	3.052
H17	-1.404	2.186	1.795
H18	-0.509	1.377	3.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3732	1.5336	2.5725	2.5749	3.6506	1.1015	2.1364	2.1732	2.1604	3.2849	2.6680	3.5320	2.8246	2.8368	4.5671	3.5929	4.0744
C2	1.3732		2.5725	1.5336	3.6506	2.5749	2.1364	1.1015	3.2849	2.6680	2.1732	2.1604	4.5671	3.5929	4.0744	3.5320	2.8246	2.8368
C3	1.5336	2.5725		4.0067	1.5684	4.9579	2.2535	2.7898	1.1072	1.1060	4.6230	4.2007	2.2182	2.2038	2.2147	5.9579	4.8078	5.1794
C4	2.5725	1.5336	4.0067		4.9579	1.5684	2.7898	2.2535	4.6230	4.2007	1.1072	1.1060	5.9579	4.8078	5.1794	2.2182	2.2038	2.2147
C5	2.5749	3.6506	1.5684	4.9579		6.1667	2.9270	3.9092	2.1962	2.2003	5.3630	5.0016	1.1037	1.1035	1.1043	7.0842	6.1434	6.4420
C6	3.6506	2.5749	4.9579	1.5684	6.1667		3.9092	2.9270	5.3630	5.0016	2.1962	2.2003	7.0842	6.1434	6.4420	1.1037	1.1035	1.1043
H7	1.1015	2.1364	2.2535	2.7898	2.9270	3.9092		3.1095	2.6070	3.1313	3.5509	2.4233	3.9401	3.2574	2.7541	4.6584	3.7642	4.5776
H8	2.1364	1.1015	2.7898	2.2535	3.9092	2.9270	3.1095		3.5509	2.4233	2.6070	3.1313	4.6584	3.7642	4.5776	3.9401	3.2574	2.7541
H9	2.1732	3.2849	1.1072	4.6230	2.1962	5.3630	2.6070	3.5509		1.7837	5.3983	4.7151	2.5372	3.1084	2.5576	6.3658	4.9853	5.6333
H10	2.1604	2.6680	1.1060	4.2007	2.2003	5.0016	3.1313	2.4233	1.7837		4.7151	4.6568	2.5473	2.5440	3.1191	6.0617	4.9311	4.9819
H11	3.2849	2.1732	4.6230	1.1072	5.3630	2.1962	3.5509	2.6070	5.3983	4.7151		1.7837	6.3658	4.9853	5.6333	2.5372	3.1084	2.5576
H12	2.6680	2.1604	4.2007	1.1060	5.0016	2.2003	2.4233	3.1313	4.7151	4.6568	1.7837		6.0617	4.9311	4.9819	2.5473	2.5440	3.1191
H13	3.5320	4.5671	2.2182	5.9579	1.1037	7.0842	3.9401	4.6584	2.5372	2.5473	6.3658	6.0617		1.7924	1.7903	8.0486	7.0087	7.2726
H14	2.8246	3.5929	2.2038	4.8078	1.1035	6.1434	3.2574	3.7642	3.1084	2.5440	4.9853	4.9311	1.7924		1.7878	7.0087	6.3158	6.3603
H15	2.8368	4.0744	2.2147	5.1794	1.1043	6.4420	2.7541	4.5776	2.5576	3.1191	5.6333	4.9819	1.7903	1.7878		7.2726	6.3603	6.8855
H16	4.5671	3.5320	5.9579	2.2182	7.0842	1.1037	4.6584	3.9401	6.3658	6.0617	2.5372	2.5473	8.0486	7.0087	7.2726		1.7924	1.7903
H17	3.5929	2.8246	4.8078	2.2038	6.1434	1.1035	3.7642	3.2574	4.9853	4.9311	3.1084	2.5440	7.0087	6.3158	6.3603	1.7924		1.7878
H18	4.0744	2.8368	5.1794	2.2147	6.4420	1.1043	4.5776	2.7541	5.6333	4.9819	2.5576	3.1191	7.2726	6.3603	6.8855	1.7903	1.7878

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	124.407	C1	C2	H8	118.974
C1	C3	C5	112.210	C1	C3	H9	109.706
C1	C3	H10	108.778	C2	C1	C3	124.407
C2	C1	H7	118.974	C2	C4	C6	112.210
C2	C4	H11	109.706	C2	C4	H12	108.778
C3	C1	H7	116.605	C3	C5	H13	111.028
C3	C5	H14	109.918	C3	C5	H15	110.721
C4	C2	H8	116.605	C4	C6	H16	111.028
C4	C6	H17	109.918	C4	C6	H18	110.721
C5	C3	H9	109.120	C5	C3	H10	109.503
C6	C4	H11	109.120	C6	C4	H12	109.503
H9	C3	H10	107.404	H11	C4	H12	107.404
H13	C5	H14	108.596	H13	C5	H15	108.348
H14	C5	H15	108.148	H16	C6	H17	108.596
H16	C6	H18	108.348	H17	C6	H18	108.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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