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

	hartrees
Energy at 0K	-234.640822
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

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.677
C2	0.000	0.000	0.677
C3	1.243	0.000	-1.547
C4	-1.243	0.000	1.547
C5	1.353	-1.271	-2.429
C6	-1.353	1.271	2.429
H7	-0.959	-0.021	-1.209
H8	0.959	0.021	1.209
H9	1.244	0.892	-2.196
H10	2.133	0.078	-0.901
H11	-1.244	-0.892	2.196
H12	-2.133	-0.078	0.901
H13	2.255	-1.239	-3.056
H14	1.399	-2.169	-1.799
H15	0.479	-1.364	-3.090
H16	-2.255	1.239	3.056
H17	-1.399	2.169	1.799
H18	-0.479	1.364	3.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3546	1.5171	2.5481	2.5524	3.6189	1.0969	2.1165	2.1564	2.1457	3.2555	2.6540	3.5043	2.8143	2.8125	4.5344	3.5767	4.0350
C2	1.3546		2.5481	1.5171	3.6189	2.5524	2.1165	1.0969	3.2555	2.6540	2.1564	2.1457	4.5344	3.5767	4.0350	3.5043	2.8143	2.8125
C3	1.5171	2.5481		3.9691	1.5510	4.9158	2.2279	2.7710	1.1030	1.1024	4.5816	4.1704	2.1995	2.1892	2.1966	5.9129	4.7833	5.1309
C4	2.5481	1.5171	3.9691		4.9158	1.5510	2.7710	2.2279	4.5816	4.1704	1.1030	1.1024	5.9129	4.7833	5.1309	2.1995	2.1892	2.1966
C5	2.5524	3.6189	1.5510	4.9158		6.1145	2.8975	3.8812	2.1783	2.1826	5.3179	4.9659	1.0990	1.0987	1.0995	7.0291	6.1059	6.3843
C6	3.6189	2.5524	4.9158	1.5510	6.1145		3.8812	2.8975	5.3179	4.9659	2.1783	2.1826	7.0291	6.1059	6.3843	1.0990	1.0987	1.0995
H7	1.0969	2.1165	2.2279	2.7710	2.8975	3.8812		3.0871	2.5809	3.1086	3.5263	2.4150	3.9020	3.2442	2.7217	4.6328	3.7465	4.5422
H8	2.1165	1.0969	2.7710	2.2279	3.8812	2.8975	3.0871		3.5263	2.4150	2.5809	3.1086	4.6328	3.7465	4.5422	3.9020	3.2442	2.7217
H9	2.1564	3.2555	1.1030	4.5816	2.1783	5.3179	2.5809	3.5263		1.7692	5.3537	4.6831	2.5111	3.0908	2.5448	6.3205	4.9572	5.5794
H10	2.1457	2.6540	1.1024	4.1704	2.1826	4.9659	3.1086	2.4150	1.7692		4.6831	4.6326	2.5292	2.5282	3.0995	6.0214	4.9127	4.9394
H11	3.2555	2.1564	4.5816	1.1030	5.3179	2.1783	3.5263	2.5809	5.3537	4.6831		1.7692	6.3205	4.9572	5.5794	2.5111	3.0908	2.5448
H12	2.6540	2.1457	4.1704	1.1024	4.9659	2.1826	2.4150	3.1086	4.6831	4.6326	1.7692		6.0214	4.9127	4.9394	2.5292	2.5282	3.0995
H13	3.5043	4.5344	2.1995	5.9129	1.0990	7.0291	3.9020	4.6328	2.5111	2.5292	6.3205	6.0214		1.7828	1.7809	7.9904	6.9671	7.2129
H14	2.8143	3.5767	2.1892	4.7833	1.0987	6.1059	3.2442	3.7465	3.0908	2.5282	4.9572	4.9127	1.7828		1.7787	6.9671	6.2922	6.3172
H15	2.8125	4.0350	2.1966	5.1309	1.0995	6.3843	2.7217	4.5422	2.5448	3.0995	5.5794	4.9394	1.7809	1.7787		7.2129	6.3172	6.8227
H16	4.5344	3.5043	5.9129	2.1995	7.0291	1.0990	4.6328	3.9020	6.3205	6.0214	2.5111	2.5292	7.9904	6.9671	7.2129		1.7828	1.7809
H17	3.5767	2.8143	4.7833	2.1892	6.1059	1.0987	3.7465	3.2442	4.9572	4.9127	3.0908	2.5282	6.9671	6.2922	6.3172	1.7828		1.7787
H18	4.0350	2.8125	5.1309	2.1966	6.3843	1.0995	4.5422	2.7217	5.5794	4.9394	2.5448	3.0995	7.2129	6.3172	6.8227	1.7809	1.7787

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	124.983	C1	C2	H8	119.013
C1	C3	C5	112.588	C1	C3	H9	109.763
C1	C3	H10	108.965	C2	C1	C3	124.983
C2	C1	H7	119.013	C2	C4	C6	112.588
C2	C4	H11	109.763	C2	C4	H12	108.965
C3	C1	H7	115.994	C3	C5	H13	111.051
C3	C5	H14	110.257	C3	C5	H15	110.792
C4	C2	H8	115.994	C4	C6	H16	111.051
C4	C6	H17	110.257	C4	C6	H18	110.792
C5	C3	H9	109.152	C5	C3	H10	109.523
C6	C4	H11	109.152	C6	C4	H12	109.523
H9	C3	H10	106.675	H11	C4	H12	106.675
H13	C5	H14	108.423	H13	C5	H15	108.195
H14	C5	H15	108.026	H16	C6	H17	108.423
H16	C6	H18	108.195	H17	C6	H18	108.026

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

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

States and conformations

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