CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-235.351130
Energy at 298.15K
HF Energy	-234.260022
Nuclear repulsion energy	231.654272

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/cc-pVTZ

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

A	B	C
0.27884	0.05150	0.04904

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.867
C2	-0.005	-0.667	0.867
C3	-0.005	1.586	-0.322
C4	0.005	-1.586	-0.322
C5	-1.297	2.405	-0.396
C6	1.297	-2.405	-0.396
H7	0.001	1.166	1.831
H8	-0.001	-1.166	1.831
H9	0.130	1.027	-1.246
H10	-0.130	-1.027	-1.246
H11	0.845	2.269	-0.246
H12	-0.845	-2.269	-0.246
H13	-1.272	3.105	-1.231
H14	-2.160	1.752	-0.522
H15	-1.446	2.979	0.519
H16	1.272	-3.105	-1.231
H17	2.160	-1.752	-0.522
H18	1.446	-2.979	0.519

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3341	1.5027	2.5475	2.5123	3.5642	1.0856	2.0711	2.1475	2.7118	2.1236	3.2527	3.4614	2.7918	2.7515	4.4990	3.5249	3.9358
C2	1.3341		2.5475	1.5027	3.5642	2.5123	2.0711	1.0856	2.7118	2.1475	3.2527	2.1236	4.4990	3.5249	3.9358	3.4614	2.7918	2.7515
C3	1.5027	2.5475		3.1720	1.5313	4.1988	2.1937	3.4941	1.0889	2.7743	1.0930	3.9460	2.1776	2.1706	2.1734	4.9465	3.9836	4.8633
C4	2.5475	1.5027	3.1720		4.1988	1.5313	3.4941	2.1937	2.7743	1.0889	3.9460	1.0930	4.9465	3.9836	4.8633	2.1776	2.1706	2.1734
C5	2.5123	3.5642	1.5313	4.1988		5.4650	2.8602	4.4040	2.1580	3.7234	2.1512	4.6983	1.0901	1.0901	1.0908	6.1372	5.4080	6.1114
C6	3.5642	2.5123	4.1988	1.5313	5.4650		4.4040	2.8602	3.7234	2.1580	4.6983	2.1512	6.1372	5.4080	6.1114	1.0901	1.0901	1.0908
H7	1.0856	2.0711	2.1937	3.4941	2.8602	4.4040		2.3319	3.0836	3.7811	2.4986	4.1020	3.8421	3.2480	2.6645	5.4076	4.3261	4.5815
H8	2.0711	1.0856	3.4941	2.1937	4.4040	2.8602	2.3319		3.7811	3.0836	4.1020	2.4986	5.4076	4.3261	4.5815	3.8421	3.2480	2.6645
H9	2.1475	2.7118	1.0889	2.7743	2.1580	3.7234	3.0836	3.7811		2.0697	1.7482	3.5794	2.5073	2.5085	3.0677	4.2873	3.5169	4.5713
H10	2.7118	2.1475	2.7743	1.0889	3.7234	2.1580	3.7811	3.0836	2.0697		3.5794	1.7482	4.2873	3.5169	4.5713	2.5073	2.5085	3.0677
H11	2.1236	3.2527	1.0930	3.9460	2.1512	4.6983	2.4986	4.1020	1.7482	3.5794		4.8422	2.4810	3.0617	2.5173	5.4806	4.2393	5.3373
H12	3.2527	2.1236	3.9460	1.0930	4.6983	2.1512	4.1020	2.4986	3.5794	1.7482	4.8422		5.4806	4.2393	5.3373	2.4810	3.0617	2.5173
H13	3.4614	4.4990	2.1776	4.9465	1.0901	6.1372	3.8421	5.4076	2.5073	4.2873	2.4810	5.4806		1.7672	1.7639	6.7119	5.9898	6.8901
H14	2.7918	3.5249	2.1706	3.9836	1.0901	5.4080	3.2480	4.3261	2.5085	3.5169	3.0617	4.2393	1.7672		1.7610	5.9898	5.5623	6.0388
H15	2.7515	3.9358	2.1734	4.8633	1.0908	6.1114	2.6645	4.5815	3.0677	4.5713	2.5173	5.3373	1.7639	1.7610		6.8901	6.0388	6.6226
H16	4.4990	3.4614	4.9465	2.1776	6.1372	1.0901	5.4076	3.8421	4.2873	2.5073	5.4806	2.4810	6.7119	5.9898	6.8901		1.7672	1.7639
H17	3.5249	2.7918	3.9836	2.1706	5.4080	1.0901	4.3261	3.2480	3.5169	2.5085	4.2393	3.0617	5.9898	5.5623	6.0388	1.7672		1.7610
H18	3.9358	2.7515	4.8633	2.1734	6.1114	1.0908	4.5815	2.6645	4.5713	3.0677	5.3373	2.5173	6.8901	6.0388	6.6226	1.7639	1.7610

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	127.696	C1	C2	H8	117.355
C1	C3	C5	111.798	C1	C3	H9	110.907
C1	C3	H11	108.764	C2	C1	C3	127.696
C2	C1	H7	117.355	C2	C4	C6	111.798
C2	C4	H10	110.907	C2	C4	H12	108.764
C3	C1	H7	114.937	C3	C5	H13	111.234
C3	C5	H14	110.670	C3	C5	H15	110.845
C4	C2	H8	114.937	C4	C6	H16	111.234
C4	C6	H17	110.670	C4	C6	H18	110.845
C5	C3	H9	109.741	C5	C3	H11	108.972
C6	C4	H10	109.741	C6	C4	H12	108.972
H9	C3	H11	106.494	H10	C4	H12	106.494
H13	C5	H14	108.308	H13	C5	H15	107.959
H14	C5	H15	107.695	H16	C6	H17	108.308
H16	C6	H18	107.959	H17	C6	H18	107.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVTZ

States and conformations

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

using model chemistry: CCD/cc-pVTZ

States and conformations

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