CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-235.634527
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 B2PLYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.668
C2	0.000	0.000	0.668
C3	1.227	0.000	-1.535
C4	-1.227	0.000	1.535
C5	1.322	-1.251	-2.420
C6	-1.322	1.251	2.420
H7	-0.957	-0.019	-1.191
H8	0.957	0.019	1.191
H9	1.218	0.889	-2.177
H10	2.118	0.077	-0.904
H11	-1.218	-0.889	2.177
H12	-2.118	-0.077	0.904
H13	2.207	-1.215	-3.060
H14	1.379	-2.153	-1.807
H15	0.445	-1.340	-3.066
H16	-2.207	1.215	3.060
H17	-1.379	2.153	1.807
H18	-0.445	1.340	3.066

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3357	1.5023	2.5212	2.5264	3.5843	1.0903	2.0903	2.1329	2.1325	3.2194	2.6385	3.4741	2.7996	2.7829	4.4993	3.5589	3.9918
C2	1.3357		2.5212	1.5023	3.5843	2.5264	2.0903	1.0903	3.2194	2.6385	2.1329	2.1325	4.4993	3.5589	3.9918	3.4741	2.7996	2.7829
C3	1.5023	2.5212		3.9297	1.5353	4.8684	2.2108	2.7386	1.0966	1.0942	4.5322	4.1402	2.1824	2.1759	2.1802	5.8634	4.7537	5.0749
C4	2.5212	1.5023	3.9297		4.8684	1.5353	2.7386	2.2108	4.5322	4.1402	1.0966	1.0942	5.8634	4.7537	5.0749	2.1824	2.1759	2.1802
C5	2.5264	3.5843	1.5353	4.8684		6.0560	2.8675	3.8447	2.1558	2.1667	5.2642	4.9255	1.0927	1.0924	1.0933	6.9688	6.0626	6.3189
C6	3.5843	2.5264	4.8684	1.5353	6.0560		3.8447	2.8675	5.2642	4.9255	2.1558	2.1667	6.9688	6.0626	6.3189	1.0927	1.0924	1.0933
H7	1.0903	2.0903	2.2108	2.7386	2.8675	3.8447		3.0549	2.5541	3.0894	3.4878	2.3956	3.8646	3.2238	2.6882	4.5991	3.7262	4.4973
H8	2.0903	1.0903	2.7386	2.2108	3.8447	2.8675	3.0549		3.4878	2.3956	2.5541	3.0894	4.5991	3.7262	4.4973	3.8646	3.2238	2.6882
H9	2.1329	3.2194	1.0966	4.5322	2.1558	5.2642	2.5541	3.4878		1.7578	5.2956	4.6421	2.4868	3.0688	2.5212	6.2657	4.9209	5.5183
H10	2.1325	2.6385	1.0942	4.1402	2.1667	4.9255	3.0894	2.3956	1.7578		4.6421	4.6081	2.5150	2.5174	3.0794	5.9760	4.8878	4.8909
H11	3.2194	2.1329	4.5322	1.0966	5.2642	2.1558	3.4878	2.5541	5.2956	4.6421		1.7578	6.2657	4.9209	5.5183	2.4868	3.0688	2.5212
H12	2.6385	2.1325	4.1402	1.0942	4.9255	2.1667	2.3956	3.0894	4.6421	4.6081	1.7578		5.9760	4.8878	4.8909	2.5150	2.5174	3.0794
H13	3.4741	4.4993	2.1824	5.8634	1.0927	6.9688	3.8646	4.5991	2.4868	2.5150	6.2657	5.9760		1.7708	1.7671	7.9273	6.9207	7.1474
H14	2.7996	3.5589	2.1759	4.7537	1.0924	6.0626	3.2238	3.7262	3.0688	2.5174	4.9209	4.8878	1.7708		1.7658	6.9207	6.2627	6.2673
H15	2.7829	3.9918	2.1802	5.0749	1.0933	6.3189	2.6882	4.4973	2.5212	3.0794	5.5183	4.8909	1.7671	1.7658		7.1474	6.2673	6.7508
H16	4.4993	3.4741	5.8634	2.1824	6.9688	1.0927	4.5991	3.8646	6.2657	5.9760	2.4868	2.5150	7.9273	6.9207	7.1474		1.7708	1.7671
H17	3.5589	2.7996	4.7537	2.1759	6.0626	1.0924	3.7262	3.2238	4.9209	4.8878	3.0688	2.5174	6.9207	6.2627	6.2673	1.7708		1.7658
H18	3.9918	2.7829	5.0749	2.1802	6.3189	1.0933	4.4973	2.6882	5.5183	4.8909	2.5212	3.0794	7.1474	6.2673	6.7508	1.7671	1.7658

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	125.230	C1	C2	H8	118.652
C1	C3	C5	112.540	C1	C3	H9	109.314
C1	C3	H10	109.421	C2	C1	C3	125.230
C2	C1	H7	118.652	C2	C4	C6	112.540
C2	C4	H11	109.314	C2	C4	H12	109.421
C3	C1	H7	116.109	C3	C5	H13	111.164
C3	C5	H14	110.669	C3	C5	H15	110.955
C4	C2	H8	116.109	C4	C6	H16	111.164
C4	C6	H17	110.669	C4	C6	H18	110.955
C5	C3	H9	108.847	C5	C3	H10	109.837
C6	C4	H11	108.847	C6	C4	H12	109.837
H9	C3	H10	106.709	H11	C4	H12	106.709
H13	C5	H14	108.273	H13	C5	H15	107.869
H14	C5	H15	107.781	H16	C6	H17	108.273
H16	C6	H18	107.869	H17	C6	H18	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP/6-311G**

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: B2PLYP/6-311G**

States and conformations

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