CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCD/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.366228
Energy at 298.15K
HF Energy	-234.261458
Nuclear repulsion energy	231.557134

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 CCD/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/aug-cc-pVTZ

A	B	C
0.28004	0.05138	0.04895

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

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.667	0.864
C2	-0.006	-0.667	0.864
C3	-0.006	1.586	-0.325
C4	0.006	-1.586	-0.325
C5	-1.295	2.411	-0.391
C6	1.295	-2.411	-0.391
H7	0.001	1.167	1.829
H8	-0.001	-1.167	1.829
H9	0.122	1.027	-1.251
H10	-0.122	-1.027	-1.251
H11	0.847	2.267	-0.252
H12	-0.847	-2.267	-0.252
H13	-1.272	3.111	-1.228
H14	-2.162	1.760	-0.512
H15	-1.436	2.985	0.526
H16	1.272	-3.111	-1.228
H17	2.162	-1.760	-0.512
H18	1.436	-2.985	0.526

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3347	1.5028	2.5481	2.5118	3.5657	1.0866	2.0726	2.1488	2.7132	2.1240	3.2530	3.4612	2.7908	2.7507	4.5005	3.5265	3.9372
C2	1.3347		2.5481	1.5028	3.5657	2.5118	2.0726	1.0866	2.7132	2.1488	3.2530	2.1240	4.5005	3.5265	3.9372	3.4612	2.7908	2.7507
C3	1.5028	2.5481		3.1727	1.5319	4.2041	2.1943	3.4957	1.0897	2.7750	1.0937	3.9447	2.1779	2.1713	2.1739	4.9511	3.9915	4.8685
C4	2.5481	1.5028	3.1727		4.2041	1.5319	3.4957	2.1943	2.7750	1.0897	3.9447	1.0937	4.9511	3.9915	4.8685	2.1779	2.1713	2.1739
C5	2.5118	3.5657	1.5319	4.2041		5.4735	2.8562	4.4054	2.1592	3.7328	2.1519	4.7011	1.0908	1.0908	1.0915	6.1466	5.4187	6.1171
C6	3.5657	2.5118	4.2041	1.5319	5.4735		4.4054	2.8562	3.7328	2.1592	4.7011	2.1519	6.1466	5.4187	6.1171	1.0908	1.0908	1.0915
H7	1.0866	2.0726	2.1943	3.4957	2.8562	4.4054		2.3339	3.0858	3.7836	2.5011	4.1036	3.8396	3.2422	2.6587	5.4093	4.3267	4.5826
H8	2.0726	1.0866	3.4957	2.1943	4.4054	2.8562	2.3339		3.7836	3.0858	4.1036	2.5011	5.4093	4.3267	4.5826	3.8396	3.2422	2.6587
H9	2.1488	2.7132	1.0897	2.7750	2.1592	3.7328	3.0858	3.7836		2.0681	1.7501	3.5758	2.5074	2.5097	3.0691	4.2948	3.5319	4.5807
H10	2.7132	2.1488	2.7750	1.0897	3.7328	2.1592	3.7836	3.0858	2.0681		3.5758	1.7501	4.2948	3.5319	4.5807	2.5074	2.5097	3.0691
H11	2.1240	3.2530	1.0937	3.9447	2.1519	4.7011	2.5011	4.1036	1.7501	3.5758		4.8400	2.4814	3.0629	2.5166	5.4821	4.2439	5.3420
H12	3.2530	2.1240	3.9447	1.0937	4.7011	2.1519	4.1036	2.5011	3.5758	1.7501	4.8400		5.4821	4.2439	5.3420	2.4814	3.0629	2.5166
H13	3.4612	4.5005	2.1779	4.9511	1.0908	6.1466	3.8396	5.4093	2.5074	4.2948	2.4814	5.4821		1.7688	1.7655	6.7221	6.0025	6.8973
H14	2.7908	3.5265	2.1713	3.9915	1.0908	5.4187	3.2422	4.3267	2.5097	3.5319	3.0629	4.2439	1.7688		1.7628	6.0025	5.5755	6.0448
H15	2.7507	3.9372	2.1739	4.8685	1.0915	6.1171	2.6587	4.5826	3.0691	4.5807	2.5166	5.3420	1.7655	1.7628		6.8973	6.0448	6.6254
H16	4.5005	3.4612	4.9511	2.1779	6.1466	1.0908	5.4093	3.8396	4.2948	2.5074	5.4821	2.4814	6.7221	6.0025	6.8973		1.7688	1.7655
H17	3.5265	2.7908	3.9915	2.1713	5.4187	1.0908	4.3267	3.2422	3.5319	2.5097	4.2439	3.0629	6.0025	5.5755	6.0448	1.7688		1.7628
H18	3.9372	2.7507	4.8685	2.1739	6.1171	1.0915	4.5826	2.6587	4.5807	3.0691	5.3420	2.5166	6.8973	6.0448	6.6254	1.7655	1.7628

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.694	C1	C2	H8	117.372
C1	C3	C5	111.722	C1	C3	H9	110.959
C1	C3	H11	108.754	C2	C1	C3	127.694
C2	C1	H7	117.372	C2	C4	C6	111.722
C2	C4	H10	110.959	C2	C4	H12	108.754
C3	C1	H7	114.919	C3	C5	H13	111.167
C3	C5	H14	110.639	C3	C5	H15	110.799
C4	C2	H8	114.919	C4	C6	H16	111.167
C4	C6	H17	110.639	C4	C6	H18	110.799
C5	C3	H9	109.746	C5	C3	H11	108.942
C6	C4	H10	109.746	C6	C4	H12	108.942
H9	C3	H11	106.557	H10	C4	H12	106.557
H13	C5	H14	108.351	H13	C5	H15	108.003
H14	C5	H15	107.760	H16	C6	H17	108.351
H16	C6	H18	108.003	H17	C6	H18	107.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/aug-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 ((Z)-hex-3-ene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

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