CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A
1	3	no	CS	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.115398
Energy at 298.15K
HF Energy	-234.195016
Nuclear repulsion energy	225.730082

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.58972	0.03905	0.03764

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	3.181	0.000
C2	0.948	1.702	0.000
C3	0.000	0.761	0.000
C4	0.263	-0.730	0.000
C5	-1.020	-1.560	0.000
C6	-0.752	-3.062	0.000
H7	-0.385	3.386	0.000
H8	1.123	3.658	0.878
H9	1.123	3.658	-0.878
H10	1.993	1.405	0.000
H11	-1.043	1.065	0.000
H12	0.861	-1.001	0.874
H13	0.861	-1.001	-0.874
H14	-1.618	-1.294	-0.875
H15	-1.618	-1.294	0.875
H16	-1.681	-3.630	0.000
H17	-0.180	-3.354	-0.881
H18	-0.180	-3.354	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5148	3.9331	5.0377	6.4058	1.0889	1.0908	1.0908	2.2059	2.7315	4.2757	4.2757	5.1080	5.1080	7.2096	6.6505	6.6505
C2	1.5017		1.3359	2.5265	3.8097	5.0583	2.1470	2.1505	2.1505	1.0868	2.0906	2.8424	2.8424	4.0406	4.0406	5.9448	5.2551	5.2551
C3	2.5148	1.3359		1.5137	2.5350	3.8961	2.6529	3.2284	3.2284	2.0944	1.0869	2.1470	2.1470	2.7579	2.7579	4.7014	4.2122	4.2122
C4	3.9331	2.5265	1.5137		1.5287	2.5436	4.1662	4.5561	4.5561	2.7473	2.2204	1.0932	1.0932	2.1501	2.1501	3.4916	2.8036	2.8036
C5	5.0377	3.8097	2.5350	1.5287		1.5260	4.9861	5.7083	5.7083	4.2271	2.6252	2.1485	2.1485	1.0923	1.0923	2.1728	2.1685	2.1685
C6	6.4058	5.0583	3.8961	2.5436	1.5260		6.4581	7.0312	7.0312	5.2427	4.1376	2.7593	2.7593	2.1542	2.1542	1.0891	1.0900	1.0900
H7	1.0889	2.1470	2.6529	4.1662	4.9861	6.4581		1.7655	1.7655	3.0948	2.4120	4.6431	4.6431	4.9181	4.9181	7.1341	6.8004	6.8004
H8	1.0908	2.1505	3.2284	4.5561	5.7083	7.0312	1.7655		1.7554	2.5697	3.4904	4.6659	4.9840	5.9248	5.6596	7.8573	7.3454	7.1319
H9	1.0908	2.1505	3.2284	4.5561	5.7083	7.0312	1.7655	1.7554		2.5697	3.4904	4.9840	4.6659	5.6596	5.9248	7.8573	7.1319	7.3454
H10	2.2059	1.0868	2.0944	2.7473	4.2271	5.2427	3.0948	2.5697	2.5697		3.0553	2.7987	2.7987	4.5921	4.5921	6.2326	5.3052	5.3052
H11	2.7315	2.0906	1.0869	2.2204	2.6252	4.1376	2.4120	3.4904	3.4904	3.0553		2.9429	2.9429	2.5813	2.5813	4.7381	4.5885	4.5885
H12	4.2757	2.8424	2.1470	1.0932	2.1485	2.7593	4.6431	4.6659	4.9840	2.7987	2.9429		1.7488	3.0481	2.4960	3.7601	3.1148	2.5733
H13	4.2757	2.8424	2.1470	1.0932	2.1485	2.7593	4.6431	4.9840	4.6659	2.7987	2.9429	1.7488		2.4960	3.0481	3.7601	2.5733	3.1148
H14	5.1080	4.0406	2.7579	2.1501	1.0923	2.1542	4.9181	5.9248	5.6596	4.5921	2.5813	3.0481	2.4960		1.7501	2.4948	2.5123	3.0650
H15	5.1080	4.0406	2.7579	2.1501	1.0923	2.1542	4.9181	5.6596	5.9248	4.5921	2.5813	2.4960	3.0481	1.7501		2.4948	3.0650	2.5123
H16	7.2096	5.9448	4.7014	3.4916	2.1728	1.0891	7.1341	7.8573	7.8573	6.2326	4.7381	3.7601	3.7601	2.4948	2.4948		1.7624	1.7624
H17	6.6505	5.2551	4.2122	2.8036	2.1685	1.0900	6.8004	7.3454	7.1319	5.3052	4.5885	3.1148	2.5733	2.5123	3.0650	1.7624		1.7613
H18	6.6505	5.2551	4.2122	2.8036	2.1685	1.0900	6.8004	7.1319	7.3454	5.3052	4.5885	2.5733	3.1148	3.0650	2.5123	1.7624	1.7613

picture of (E)-2-Hexene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.716	C1	C2	H10	115.981
C2	C1	H7	110.942	C2	C1	H8	111.106
C2	C1	H9	111.106	C2	C3	C4	124.786
C2	C3	H11	118.925	C3	C2	H10	119.303
C3	C4	C5	112.864	C3	C4	H12	109.837
C3	C4	H13	109.837	C4	C3	H11	116.289
C4	C5	C6	112.753	C4	C5	H14	109.104
C4	C5	H15	109.104	C5	C4	H12	108.927
C5	C4	H13	108.927	C5	C6	H16	111.279
C5	C6	H17	110.873	C5	C6	H18	110.873
C6	C5	H14	109.605	C6	C5	H15	109.605
H7	C1	H8	108.191	H7	C1	H9	108.191
H8	C1	H9	107.153	H12	C4	H13	106.225
H14	C5	H15	106.472	H16	C6	H17	107.947
H16	C6	H18	107.947	H17	C6	H18	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.118828
Energy at 298.15K
HF Energy	-234.198539
Nuclear repulsion energy	226.830369

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.49397	0.04040	0.03994

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.178	0.218	-0.164
C2	1.796	-0.366	-0.224
C3	0.740	0.101	0.449
C4	-0.646	-0.476	0.379
C5	-1.675	0.522	-0.163
C6	-3.089	-0.052	-0.202
H7	3.210	1.080	0.500
H8	3.899	-0.517	0.197
H9	3.512	0.537	-1.152
H10	1.671	-1.232	-0.868
H11	0.862	0.970	1.090
H12	-0.961	-0.797	1.377
H13	-0.640	-1.369	-0.250
H14	-1.372	0.830	-1.166
H15	-1.661	1.423	0.455
H16	-3.799	0.674	-0.593
H17	-3.131	-0.938	-0.835
H18	-3.418	-0.340	0.797

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5018	2.5165	3.9250	4.8624	6.2728	1.0888	1.0907	1.0907	2.2065	2.7394	4.5317	4.1357	4.6995	5.0254	7.0058	6.4491	6.6891
C2	1.5018		1.3362	2.5184	3.5830	4.8947	2.1480	2.1498	2.1498	1.0863	2.0942	3.2172	2.6344	3.5149	3.9513	5.7033	4.9974	5.3130
C3	2.5165	1.3362		1.5034	2.5265	3.8867	2.6568	3.2280	3.2305	2.0922	1.0873	2.1358	2.1337	2.7569	2.7412	4.6929	4.2086	4.1960
C4	3.9250	2.5184	1.5034		1.5323	2.5459	4.1597	4.5489	4.5460	2.7388	2.2072	1.0944	1.0925	2.1496	2.1541	3.4944	2.8037	2.8059
C5	4.8624	3.5830	2.5265	1.5323		1.5267	4.9604	5.6808	5.2802	3.8433	2.8647	2.1503	2.1574	1.0916	1.0924	2.1733	2.1690	2.1690
C6	6.2728	4.8947	3.8867	2.5459	1.5267		6.4374	7.0141	6.6949	4.9493	4.2804	2.7526	2.7807	2.1574	2.1550	1.0892	1.0900	1.0901
H7	1.0888	2.1480	2.6568	4.1597	4.9604	6.4374		1.7655	1.7655	3.0957	2.4230	4.6563	4.6236	4.8816	4.8829	7.1054	6.7864	6.7844
H8	1.0907	2.1498	3.2280	4.5489	5.6808	7.0141	1.7655		1.7554	2.5703	3.4971	5.0083	4.6394	5.6085	5.8941	7.8298	7.1173	7.3432
H9	1.0907	2.1498	3.2305	4.5460	5.2802	6.6949	1.7655	1.7554		2.5689	3.4985	5.3089	4.6569	4.8932	5.4891	7.3343	6.8122	7.2522
H10	2.2065	1.0863	2.0922	2.7388	3.8433	4.9493	3.0957	2.5703	2.5689		3.0561	3.4870	2.3965	3.6887	4.4615	5.8002	4.8114	5.4284
H11	2.7394	2.0942	1.0873	2.2072	2.8647	4.2804	2.4230	3.4971	3.4985	3.0561		2.5547	3.0859	3.1783	2.6410	4.9651	4.8261	4.4857
H12	4.5317	3.2172	2.1358	1.0944	2.1503	2.7526	4.6563	5.0083	5.3089	3.4870	2.5547		1.7546	3.0472	2.5037	3.7560	3.1024	2.5659
H13	4.1357	2.6344	2.1337	1.0925	2.1574	2.7807	4.6236	4.6394	4.6569	2.3965	3.0859	1.7546		2.4922	3.0550	3.7783	2.5947	3.1417
H14	4.6995	3.5149	2.7569	2.1496	1.0916	2.1574	4.8816	5.6085	4.8932	3.6887	3.1783	3.0472	2.4922		1.7497	2.4988	2.5159	3.0671
H15	5.0254	3.9513	2.7412	2.1541	1.0924	2.1550	4.8829	5.8941	5.4891	4.4615	2.6410	2.5037	3.0550	1.7497		2.4963	3.0657	2.5123
H16	7.0058	5.7033	4.6929	3.4944	2.1733	1.0892	7.1054	7.8298	7.3343	5.8002	4.9651	3.7560	3.7783	2.4988	2.4963		1.7623	1.7627
H17	6.4491	4.9974	4.2086	2.8037	2.1690	1.0900	6.7864	7.1173	6.8122	4.8114	4.8261	3.1024	2.5947	2.5159	3.0657	1.7623		1.7612
H18	6.6891	5.3130	4.1960	2.8059	2.1690	1.0901	6.7844	7.3432	7.2522	5.4284	4.4857	2.5659	3.1417	3.0671	2.5123	1.7627	1.7612

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.833	C1	C2	H10	116.061
C2	C1	H7	111.022	C2	C1	H8	111.053
C2	C1	H9	111.050	C2	C3	C4	124.863
C2	C3	H11	119.214	C3	C2	H10	119.106
C3	C4	C5	112.660	C3	C4	H12	109.598
C3	C4	H13	109.542	C4	C3	H11	115.917
C4	C5	C6	112.666	C4	C5	H14	108.859
C4	C5	H15	109.162	C5	C4	H12	108.750
C5	C4	H13	109.409	C5	C6	H16	111.268
C5	C6	H17	110.873	C5	C6	H18	110.871
C6	C5	H14	109.856	C6	C5	H15	109.618
H7	C1	H8	108.196	H7	C1	H9	108.202
H8	C1	H9	107.167	H12	C4	H13	106.702
H14	C5	H15	106.484	H16	C6	H17	107.939
H16	C6	H18	107.971	H17	C6	H18	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS)

Jump to S1C1 S1C2

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-235.117830
Energy at 298.15K
HF Energy	-234.196743
Nuclear repulsion energy	229.546227

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.38444	0.04606	0.04241

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.114	-2.213	0.000
C2	0.968	-1.241	0.000
C3	1.109	0.088	0.000
C4	0.000	1.107	0.000
C5	-1.417	0.539	0.000
C6	-2.478	1.637	0.000
H7	3.070	-1.691	0.000
H8	2.079	-2.860	0.878
H9	2.079	-2.860	-0.878
H10	-0.023	-1.680	0.000
H11	2.113	0.506	0.000
H12	0.124	1.759	0.871
H13	0.124	1.759	-0.871
H14	-1.551	-0.099	0.875
H15	-1.551	-0.099	-0.875
H16	-3.482	1.214	0.000
H17	-2.382	2.272	0.881
H18	-2.382	2.272	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5024	2.5106	3.9358	4.4765	5.9924	1.0889	1.0908	1.0908	2.2027	2.7184	4.5268	4.5268	4.3204	4.3204	6.5616	6.4108	6.4108
C2	1.5024		1.3362	2.5396	2.9761	4.4900	2.1493	2.1505	2.1505	1.0847	2.0879	3.2354	3.2354	2.9012	2.9012	5.0822	4.9333	4.9333
C3	2.5106	1.3362		1.5064	2.5661	3.9077	2.6477	3.2247	3.2247	2.0997	1.0869	2.1263	2.1263	2.8070	2.8070	4.7272	4.2110	4.2110
C4	3.9358	2.5396	1.5064		1.5261	2.5342	4.1541	4.5636	4.5636	2.7870	2.1969	1.0948	1.0948	2.1510	2.1510	3.4834	2.7937	2.7937
C5	4.4765	2.9761	2.5661	1.5261		1.5270	5.0106	4.9541	4.9541	2.6203	3.5298	2.1489	2.1489	1.0917	1.0917	2.1725	2.1700	2.1700
C6	5.9924	4.4900	3.9077	2.5342	1.5270		6.4700	6.4620	6.4620	4.1265	4.7285	2.7465	2.7465	2.1540	2.1540	1.0891	1.0900	1.0900
H7	1.0889	2.1493	2.6477	4.1541	5.0106	6.4700		1.7653	1.7653	3.0933	2.3964	4.6198	4.6198	4.9654	4.9654	7.1670	6.7974	6.7974
H8	1.0908	2.1505	3.2247	4.5636	4.9541	6.4620	1.7653		1.7553	2.5656	3.4779	5.0151	5.3112	4.5605	4.8857	6.9488	6.7993	7.0230
H9	1.0908	2.1505	3.2247	4.5636	4.9541	6.4620	1.7653	1.7553		2.5656	3.4779	5.3112	5.0151	4.8857	4.5605	6.9488	7.0230	6.7993
H10	2.2027	1.0847	2.0997	2.7870	2.6203	4.1265	3.0933	2.5656	2.5656		3.0561	3.5501	3.5501	2.3661	2.3661	4.5094	4.6855	4.6855
H11	2.7184	2.0879	1.0869	2.1969	3.5298	4.7285	2.3964	3.4779	3.4779	3.0561		2.5072	2.5072	3.8154	3.8154	5.6394	4.9089	4.9089
H12	4.5268	3.2354	2.1263	1.0948	2.1489	2.7465	4.6198	5.0151	5.3112	3.5501	2.5072		1.7421	2.5013	3.0505	3.7490	2.5574	3.0998
H13	4.5268	3.2354	2.1263	1.0948	2.1489	2.7465	4.6198	5.3112	5.0151	3.5501	2.5072	1.7421		3.0505	2.5013	3.7490	3.0998	2.5574
H14	4.3204	2.9012	2.8070	2.1510	1.0917	2.1540	4.9654	4.5605	4.8857	2.3661	3.8154	2.5013	3.0505		1.7504	2.4935	2.5124	3.0652
H15	4.3204	2.9012	2.8070	2.1510	1.0917	2.1540	4.9654	4.8857	4.5605	2.3661	3.8154	3.0505	2.5013	1.7504		2.4935	3.0652	2.5124
H16	6.5616	5.0822	4.7272	3.4834	2.1725	1.0891	7.1670	6.9488	6.9488	4.5094	5.6394	3.7490	3.7490	2.4935	2.4935		1.7622	1.7622
H17	6.4108	4.9333	4.2110	2.7937	2.1700	1.0900	6.7974	6.7993	7.0230	4.6855	4.9089	2.5574	3.0998	2.5124	3.0652	1.7622		1.7614
H18	6.4108	4.9333	4.2110	2.7937	2.1700	1.0900	6.7974	7.0230	6.7993	4.6855	4.9089	3.0998	2.5574	3.0652	2.5124	1.7622	1.7614

picture of (E)-2-Hexene state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.262	C1	C2	H10	115.795
C2	C1	H7	111.076	C2	C1	H8	111.058
C2	C1	H9	111.058	C2	C3	C4	126.508
C2	C3	H11	118.648	C3	C2	H10	119.943
C3	C4	C5	115.596	C3	C4	H12	108.624
C3	C4	H13	108.624	C4	C3	H11	114.844
C4	C5	C6	112.204	C4	C5	H14	109.385
C4	C5	H15	109.385	C5	C4	H12	109.043
C5	C4	H13	109.043	C5	C6	H16	111.183
C5	C6	H17	110.926	C5	C6	H18	110.926
C6	C5	H14	109.563	C6	C5	H15	109.563
H7	C1	H8	108.175	H7	C1	H9	108.175
H8	C1	H9	107.145	H12	C4	H13	105.430
H14	C5	H15	106.581	H16	C6	H17	107.933
H16	C6	H18	107.933	H17	C6	H18	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

	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)-2-Hexene)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)