CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.391826
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/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.666
C2	0.000	0.000	0.666
C3	1.218	0.000	-1.521
C4	-1.218	0.000	1.521
C5	1.324	-1.268	-2.357
C6	-1.324	1.268	2.357
H7	-0.952	-0.025	-1.179
H8	0.952	0.025	1.179
H9	1.197	0.862	-2.187
H10	2.100	0.106	-0.893
H11	-1.197	-0.862	2.187
H12	-2.100	-0.106	0.893
H13	2.200	-1.247	-2.998
H14	1.389	-2.141	-1.715
H15	0.448	-1.385	-2.989
H16	-2.200	1.247	2.998
H17	-1.389	2.141	1.715
H18	-0.448	1.385	2.989

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3312	1.4889	2.5034	2.4945	3.5353	1.0820	2.0761	2.1191	2.1148	3.2114	2.6174	3.4401	2.7593	2.7420	4.4516	3.4900	3.9341
C2	1.3312		2.5034	1.4889	3.5353	2.4945	2.0761	1.0820	3.2114	2.6174	2.1191	2.1148	4.4516	3.4900	3.9341	3.4401	2.7593	2.7420
C3	1.4889	2.5034		3.8981	1.5226	4.8077	2.1974	2.7137	1.0891	1.0873	4.5088	4.1052	2.1677	2.1563	2.1605	5.8021	4.6750	5.0040
C4	2.5034	1.4889	3.8981		4.8077	1.5226	2.7137	2.1974	4.5088	4.1052	1.0891	1.0873	5.8021	4.6750	5.0040	2.1677	2.1563	2.1605
C5	2.4945	3.5353	1.5226	4.8077		5.9724	2.8483	3.7838	2.1404	2.1527	5.2126	4.8619	1.0856	1.0854	1.0862	6.8864	5.9636	6.2261
C6	3.5353	2.4945	4.8077	1.5226	5.9724		3.7838	2.8483	5.2126	4.8619	2.1404	2.1527	6.8864	5.9636	6.2261	1.0856	1.0854	1.0862
H7	1.0820	2.0761	2.1974	2.7137	2.8483	3.7838		3.0315	2.5340	3.0680	3.4773	2.3705	3.8387	3.2008	2.6621	4.5414	3.6411	4.4292
H8	2.0761	1.0820	2.7137	2.1974	3.7838	2.8483	3.0315		3.4773	2.3705	2.5340	3.0680	4.5414	3.6411	4.4292	3.8387	3.2008	2.6621
H9	2.1191	3.2114	1.0891	4.5088	2.1404	5.2126	2.5340	3.4773		1.7490	5.2759	4.6147	2.4716	3.0453	2.5008	6.2108	4.8530	5.4565
H10	2.1148	2.6174	1.0873	4.1052	2.1527	4.8619	3.0680	2.3705	1.7490		4.6147	4.5688	2.5042	2.4957	3.0570	5.9103	4.8079	4.8168
H11	3.2114	2.1191	4.5088	1.0891	5.2126	2.1404	3.4773	2.5340	5.2759	4.6147		1.7490	6.2108	4.8530	5.4565	2.4716	3.0453	2.5008
H12	2.6174	2.1148	4.1052	1.0873	4.8619	2.1527	2.3705	3.0680	4.6147	4.5688	1.7490		5.9103	4.8079	4.8168	2.5042	2.4957	3.0570
H13	3.4401	4.4516	2.1677	5.8021	1.0856	6.8864	3.8387	4.5414	2.4716	2.5042	6.2108	5.9103		1.7614	1.7572	7.8441	6.8243	7.0560
H14	2.7593	3.4900	2.1563	4.6750	1.0854	5.9636	3.2008	3.6411	3.0453	2.4957	4.8530	4.8079	1.7614		1.7549	6.8243	6.1494	6.1594
H15	2.7420	3.9341	2.1605	5.0040	1.0862	6.2261	2.6621	4.4292	2.5008	3.0570	5.4565	4.8168	1.7572	1.7549		7.0560	6.1594	6.6497
H16	4.4516	3.4401	5.8021	2.1677	6.8864	1.0856	4.5414	3.8387	6.2108	5.9103	2.4716	2.5042	7.8441	6.8243	7.0560		1.7614	1.7572
H17	3.4900	2.7593	4.6750	2.1563	5.9636	1.0854	3.6411	3.2008	4.8530	4.8079	3.0453	2.4957	6.8243	6.1494	6.1594	1.7614		1.7549
H18	3.9341	2.7420	5.0040	2.1605	6.2261	1.0862	4.4292	2.6621	5.4565	4.8168	2.5008	3.0570	7.0560	6.1594	6.6497	1.7572	1.7549

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	125.077	C1	C2	H8	118.336
C1	C3	C5	111.849	C1	C3	H9	109.596
C1	C3	H10	109.360	C2	C1	C3	125.077
C2	C1	H7	118.336	C2	C4	C6	111.849
C2	C4	H11	109.596	C2	C4	H12	109.360
C3	C1	H7	116.570	C3	C5	H13	111.324
C3	C5	H14	110.415	C3	C5	H15	110.701
C4	C2	H8	116.570	C4	C6	H16	111.324
C4	C6	H17	110.415	C4	C6	H18	110.701
C5	C3	H9	108.943	C5	C3	H10	110.017
C6	C4	H11	108.943	C6	C4	H12	110.017
H9	C3	H10	106.952	H11	C4	H12	106.952
H13	C5	H14	108.452	H13	C5	H15	108.017
H14	C5	H15	107.816	H16	C6	H17	108.452
H16	C6	H18	108.017	H17	C6	H18	107.816

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/cc-pVTZ

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/cc-pVTZ

States and conformations

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