CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.229590
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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.667
C2	0.000	0.000	0.667
C3	1.222	0.000	-1.524
C4	-1.222	0.000	1.524
C5	1.351	-1.306	-2.304
C6	-1.351	1.306	2.304
H7	-0.954	-0.041	-1.188
H8	0.954	0.041	1.188
H9	1.181	0.835	-2.227
H10	2.106	0.151	-0.902
H11	-1.181	-0.835	2.227
H12	-2.106	-0.151	0.902
H13	2.225	-1.297	-2.954
H14	1.441	-2.150	-1.622
H15	0.473	-1.474	-2.926
H16	-2.225	1.297	2.954
H17	-1.441	2.150	1.622
H18	-0.473	1.474	2.926

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3335	1.4924	2.5082	2.4923	3.5151	1.0876	2.0861	2.1276	2.1243	3.2352	2.6304	3.4448	2.7588	2.7386	4.4436	3.4549	3.9121
C2	1.3335		2.5082	1.4924	3.5151	2.4923	2.0861	1.0876	3.2352	2.6304	2.1276	2.1243	4.4436	3.4549	3.9121	3.4448	2.7588	2.7386
C3	1.4924	2.5082		3.9062	1.5269	4.7934	2.2016	2.7254	1.0927	1.0912	4.5320	4.1208	2.1762	2.1634	2.1680	5.7980	4.6484	4.9844
C4	2.5082	1.4924	3.9062		4.7934	1.5269	2.7254	2.2016	4.5320	4.1208	1.0927	1.0912	5.7980	4.6484	4.9844	2.1762	2.1634	2.1680
C5	2.4923	3.5151	1.5269	4.7934		5.9462	2.8562	3.7638	2.1495	2.1583	5.2118	4.8542	1.0895	1.0888	1.0897	6.8713	5.9289	6.1973
C6	3.5151	2.4923	4.7934	1.5269	5.9462		3.7638	2.8562	5.2118	4.8542	2.1495	2.1583	6.8713	5.9289	6.1973	1.0895	1.0888	1.0897
H7	1.0876	2.0861	2.2016	2.7254	2.8562	3.7638		3.0481	2.5304	3.0788	3.5137	2.3893	3.8473	3.2204	2.6660	4.5351	3.5962	4.4105
H8	2.0861	1.0876	2.7254	2.2016	3.7638	2.8562	3.0481		3.5137	2.3893	2.5304	3.0788	4.5351	3.5962	4.4105	3.8473	3.2204	2.6660
H9	2.1276	3.2352	1.0927	4.5320	2.1495	5.2118	2.5304	3.5137		1.7547	5.3111	4.6441	2.4832	3.0571	2.5143	6.2178	4.8390	5.4495
H10	2.1243	2.6304	1.0912	4.1208	2.1583	4.8542	3.0788	2.3893	1.7547		4.6441	4.5918	2.5147	2.5011	3.0668	5.9112	4.7901	4.8013
H11	3.2352	2.1276	4.5320	1.0927	5.2118	2.1495	3.5137	2.5304	5.3111	4.6441		1.7547	6.2178	4.8390	5.4495	2.4832	3.0571	2.5143
H12	2.6304	2.1243	4.1208	1.0912	4.8542	2.1583	2.3893	3.0788	4.6441	4.5918	1.7547		5.9112	4.7901	4.8013	2.5147	2.5011	3.0668
H13	3.4448	4.4436	2.1762	5.7980	1.0895	6.8713	3.8473	4.5351	2.4832	2.5147	6.2178	5.9112		1.7658	1.7617	7.8388	6.8017	7.0381
H14	2.7588	3.4549	2.1634	4.6484	1.0888	5.9289	3.2204	3.5962	3.0571	2.5011	4.8390	4.7901	1.7658		1.7598	6.8017	6.1087	6.1218
H15	2.7386	3.9121	2.1680	4.9844	1.0897	6.1973	2.6660	4.4105	2.5143	3.0668	5.4495	4.8013	1.7617	1.7598		7.0381	6.1218	6.6204
H16	4.4436	3.4448	5.7980	2.1762	6.8713	1.0895	4.5351	3.8473	6.2178	5.9112	2.4832	2.5147	7.8388	6.8017	7.0381		1.7658	1.7617
H17	3.4549	2.7588	4.6484	2.1634	5.9289	1.0888	3.5962	3.2204	4.8390	4.7901	3.0571	2.5011	6.8017	6.1087	6.1218	1.7658		1.7598
H18	3.9121	2.7386	4.9844	2.1680	6.1973	1.0897	4.4105	2.6660	5.4495	4.8013	2.5143	3.0668	7.0381	6.1218	6.6204	1.7617	1.7598

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	125.044	C1	C2	H8	118.643
C1	C3	C5	111.270	C1	C3	H9	109.807
C1	C3	H10	109.644	C2	C1	C3	125.044
C2	C1	H7	118.643	C2	C4	C6	111.270
C2	C4	H11	109.807	C2	C4	H12	109.644
C3	C1	H7	116.271	C3	C5	H13	111.465
C3	C5	H14	110.478	C3	C5	H15	110.800
C4	C2	H8	116.271	C4	C6	H16	111.465
C4	C6	H17	110.478	C4	C6	H18	110.800
C5	C3	H9	109.155	C5	C3	H10	109.940
C6	C4	H11	109.155	C6	C4	H12	109.940
H9	C3	H10	106.926	H11	C4	H12	106.926
H13	C5	H14	108.316	H13	C5	H15	107.887
H14	C5	H15	107.765	H16	C6	H17	108.316
H16	C6	H18	107.887	H17	C6	H18	107.765

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/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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