CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-235.774598
Energy at 298.15K	-235.786886
HF Energy	-235.774598
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3021	57.34
2	A	3157	2994	0.01
3	A	3152	2990	81.80
4	A	3131	2969	0.64
5	A	3072	2914	0.43
6	A	3064	2906	5.47
7	A	1786	1694	0.81
8	A	1547	1467	10.45
9	A	1533	1454	3.45
10	A	1530	1451	0.05
11	A	1444	1369	0.08
12	A	1378	1307	0.47
13	A	1335	1266	0.06
14	A	1299	1232	0.16
15	A	1110	1053	0.87
16	A	1101	1044	1.17
17	A	1040	986	0.02
18	A	1021	968	1.33
19	A	865	820	1.57
20	A	790	749	0.67
21	A	528	501	0.33
22	A	321	305	0.00
23	A	205	195	0.02
24	A	202	192	0.01
25	A	42	40	0.01
26	B	3161	2998	33.00
27	B	3156	2994	55.46
28	B	3149	2987	1.00
29	B	3121	2960	6.29
30	B	3072	2913	70.36
31	B	3062	2904	52.14
32	B	1542	1462	2.85
33	B	1534	1455	9.52
34	B	1518	1440	1.28
35	B	1473	1397	4.03
36	B	1443	1369	4.47
37	B	1356	1286	10.40
38	B	1308	1241	0.60
39	B	1198	1136	0.18
40	B	1115	1058	6.20
41	B	1058	1003	3.21
42	B	931	883	7.44
43	B	823	780	4.67
44	B	765	726	31.21
45	B	572	542	5.92
46	B	369	350	1.10
47	B	233	221	0.04
48	B	22	21	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36906.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 35006.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*

A	B	C
0.28387	0.05075	0.04841

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.667	0.849
C2	-0.004	-0.667	0.849
C3	-0.004	1.594	-0.336
C4	0.004	-1.594	-0.336
C5	-1.265	2.467	-0.369
C6	1.265	-2.467	-0.369
H7	-0.001	1.174	1.816
H8	0.001	-1.174	1.816
H9	0.081	1.035	-1.274
H10	-0.081	-1.035	-1.274
H11	0.878	2.246	-0.280
H12	-0.878	-2.246	-0.280
H13	-1.235	3.172	-1.207
H14	-2.163	1.848	-0.474
H15	-1.365	3.046	0.556
H16	1.235	-3.172	-1.207
H17	2.163	-1.848	-0.474
H18	1.365	-3.046	0.556

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3350	1.5043	2.5531	2.5167	3.5912	1.0916	2.0799	2.1561	2.7229	2.1282	3.2466	3.4689	2.8000	2.7603	4.5254	3.5686	3.9658
C2	1.3350		2.5531	1.5043	3.5912	2.5167	2.0799	1.0916	2.7229	2.1561	3.2466	2.1282	4.5254	3.5686	3.9658	3.4689	2.8000	2.7603
C3	1.5043	2.5531		3.1876	1.5340	4.2544	2.1928	3.5061	1.0950	2.7923	1.0984	3.9379	2.1820	2.1776	2.1809	5.0003	4.0694	4.9192
C4	2.5531	1.5043	3.1876		4.2544	1.5340	3.5061	2.1928	2.7923	1.0950	3.9379	1.0984	5.0003	4.0694	4.9192	2.1820	2.1776	2.1809
C5	2.5167	3.5912	1.5340	4.2544		5.5445	2.8367	4.4308	2.1633	3.8058	2.1566	4.7289	1.0953	1.0950	1.0960	6.2243	5.5116	6.1777
C6	3.5912	2.5167	4.2544	1.5340	5.5445		4.4308	2.8367	3.8058	2.1633	4.7289	2.1566	6.2243	5.5116	6.1777	1.0953	1.0950	1.0960
H7	1.0916	2.0799	2.1928	3.5061	2.8367	4.4308		2.3480	3.0943	3.7995	2.5129	4.1059	3.8277	3.2206	2.6373	5.4359	4.3651	4.6110
H8	2.0799	1.0916	3.5061	2.1928	4.4308	2.8367	2.3480		3.7995	3.0943	4.1059	2.5129	5.4359	4.3651	4.6110	3.8277	3.2206	2.6373
H9	2.1561	2.7229	1.0950	2.7923	2.1633	3.8058	3.0943	3.7995		2.0767	1.7573	3.5596	2.5098	2.5169	3.0793	4.3628	3.6451	4.6533
H10	2.7229	2.1561	2.7923	1.0950	3.8058	2.1633	3.7995	3.0943	2.0767		3.5596	1.7573	4.3628	3.6451	4.6533	2.5098	2.5169	3.0793
H11	2.1282	3.2466	1.0984	3.9379	2.1566	4.7289	2.5129	4.1059	1.7573	3.5596		4.8223	2.4857	3.0727	2.5242	5.5076	4.2947	5.3793
H12	3.2466	2.1282	3.9379	1.0984	4.7289	2.1566	4.1059	2.5129	3.5596	1.7573	4.8223		5.5076	4.2947	5.3793	2.4857	3.0727	2.5242
H13	3.4689	4.5254	2.1820	5.0003	1.0953	6.2243	3.8277	5.4359	2.5098	4.3628	2.4857	5.5076		1.7754	1.7718	6.8070	6.1053	6.9659
H14	2.8000	3.5686	2.1776	4.0694	1.0950	5.5116	3.2206	4.3651	2.5169	3.6451	3.0727	4.2947	1.7754		1.7694	6.1053	5.6893	6.1201
H15	2.7603	3.9658	2.1809	4.9192	1.0960	6.1777	2.6373	4.6110	3.0793	4.6533	2.5242	5.3793	1.7718	1.7694		6.9659	6.1201	6.6758
H16	4.5254	3.4689	5.0003	2.1820	6.2243	1.0953	5.4359	3.8277	4.3628	2.5098	5.5076	2.4857	6.8070	6.1053	6.9659		1.7754	1.7718
H17	3.5686	2.8000	4.0694	2.1776	5.5116	1.0950	4.3651	3.2206	3.6451	2.5169	4.2947	3.0727	6.1053	5.6893	6.1201	1.7754		1.7694
H18	3.9658	2.7603	4.9192	2.1809	6.1777	1.0960	4.6110	2.6373	4.6533	3.0793	5.3793	2.5242	6.9659	6.1201	6.6758	1.7718	1.7694

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	128.003	C1	C2	H8	117.645
C1	C3	C5	111.850	C1	C3	H9	111.119
C1	C3	H11	108.699	C2	C1	C3	128.003
C2	C1	H7	117.645	C2	C4	C6	111.850
C2	C4	H10	111.119	C2	C4	H12	108.699
C3	C1	H7	114.342	C3	C5	H13	111.075
C3	C5	H14	110.748	C3	C5	H15	110.944
C4	C2	H8	114.342	C4	C6	H16	111.075
C4	C6	H17	110.748	C4	C6	H18	110.944
C5	C3	H9	109.617	C5	C3	H11	108.895
C6	C4	H10	109.617	C6	C4	H12	108.895
H9	C3	H11	106.489	H10	C4	H12	106.489
H13	C5	H14	108.304	H13	C5	H15	107.915
H14	C5	H15	107.726	H16	C6	H17	108.304
H16	C6	H18	107.915	H17	C6	H18	107.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	C	-0.342
4	C	-0.342
5	C	-0.492
6	C	-0.492
7	H	0.146
8	H	0.146
9	H	0.160
10	H	0.160
11	H	0.165
12	H	0.165
13	H	0.163
14	H	0.169
15	H	0.162
16	H	0.163
17	H	0.169
18	H	0.162

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.183	0.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.966	0.447	0.000
y	0.447	-37.846	0.000
z	0.000	0.000	-38.479

Traceless
	x	y	z
x	-2.804	0.447	0.000
y	0.447	1.877	0.000
z	0.000	0.000	0.926

Polar
3z²-r²	1.853
x²-y²	-3.121
xy	0.447
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.522	-0.827	0.000
y	-0.827	12.578	0.000
z	0.000	0.000	8.681

<r²> (average value of r²) Å²

<r²>	254.854
(<r²>)^1/2	15.964

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

using model chemistry: wB97X-D/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 ((Z)-hex-3-ene)

using model chemistry: wB97X-D/6-31G*

States and conformations

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