CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-234.227512
Energy at 298.15K
HF Energy	-234.227512
Nuclear repulsion energy	228.510675

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 PBEPBE/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.469	0.962	-0.073
C2	2.005	-0.476	-0.151
C3	0.778	-0.948	0.141
C4	-0.434	-0.152	0.574
C5	-1.583	-0.251	-0.470
C6	-2.845	0.512	-0.009
H7	1.664	1.640	0.253
H8	3.312	1.060	0.638
H9	2.835	1.307	-1.059
H10	2.772	-1.192	-0.475
H11	0.599	-2.028	0.034
H12	-0.178	0.912	0.728
H13	-0.810	-0.544	1.542
H14	-1.222	0.156	-1.433
H15	-1.828	-1.317	-0.636
H16	-3.654	0.433	-0.757
H17	-3.217	0.103	0.948
H18	-2.616	1.583	0.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5125	2.5602	3.1757	4.2482	5.3334	1.1016	1.1072	1.1071	2.2124	3.5279	2.7661	3.9529	4.0146	4.8968	6.1833	5.8404	5.1276
C2	1.5125		1.3472	2.5648	3.6097	4.9520	2.1809	2.1652	2.1661	1.0985	2.1025	2.7321	3.2853	3.5292	3.9548	5.7635	5.3681	5.0680
C3	2.5602	1.3472		1.5131	2.5367	3.9093	2.7386	3.2716	3.2801	2.1012	1.0994	2.1722	2.1556	2.7738	2.7446	4.7280	4.2094	4.2344
C4	3.1757	2.5648	1.5131		1.5559	2.5683	2.7783	3.9378	3.9346	3.5297	2.2083	1.1049	1.1099	2.1777	2.1835	3.5331	2.8201	2.8219
C5	4.2482	3.6097	2.5367	1.5559		1.5450	3.8269	5.1875	4.7217	4.4559	2.8591	2.1815	2.1753	1.1059	1.1073	2.1994	2.1924	2.1919
C6	5.3334	4.9520	3.9093	2.5683	1.5450		4.6559	6.2154	5.8308	5.8886	4.2798	2.7954	2.7685	2.1885	2.1854	1.1043	1.1055	1.1053
H7	1.1016	2.1809	2.7386	2.7783	3.8269	4.6559		1.7888	1.7896	3.1274	3.8260	2.0377	3.5433	3.6569	4.6625	5.5461	5.1648	4.2827
H8	1.1072	2.1652	3.2716	3.9378	5.1875	6.2154	1.7888		1.7799	2.5697	4.1546	3.4949	4.5146	5.0654	5.8053	7.1318	6.6064	5.9723
H9	1.1071	2.1661	3.2801	3.9346	4.7217	5.8308	1.7896	1.7799		2.5677	4.1611	3.5255	4.8452	4.2332	5.3678	6.5543	6.4890	5.5889
H10	2.2124	1.0985	2.1012	3.5297	4.4559	5.8886	3.1274	2.5697	2.5677		2.3828	3.8180	4.1612	4.3226	4.6048	6.6342	6.2908	6.0925
H11	3.5279	2.1025	1.0994	2.2083	2.8591	4.2798	3.8260	4.1546	4.1611	2.3828		3.1187	2.5418	3.1992	2.6165	4.9769	4.4658	4.8364
H12	2.7661	2.7321	2.1722	1.1049	2.1815	2.7954	2.0377	3.4949	3.5255	3.8180	3.1187		1.7835	2.5152	3.0907	3.8094	3.1522	2.5960
H13	3.9529	3.2853	2.1556	1.1099	2.1753	2.7685	3.5433	4.5146	4.8452	4.1612	2.5418	1.7835		3.0835	2.5260	3.7853	2.5627	3.1228
H14	4.0146	3.5292	2.7738	2.1777	1.1059	2.1885	3.6569	5.0654	4.2332	4.3226	3.1992	2.5152	3.0835		1.7815	2.5394	3.1071	2.5416
H15	4.8968	3.9548	2.7446	2.1835	1.1073	2.1854	4.6625	5.8053	5.3678	4.6048	2.6165	3.0907	2.5260	1.7815		2.5322	2.5417	3.1049
H16	6.1833	5.7635	4.7280	3.5331	2.1994	1.1043	5.5461	7.1318	6.5543	6.6342	4.9769	3.8094	3.7853	2.5394	2.5322		1.7909	1.7903
H17	5.8404	5.3681	4.2094	2.8201	2.1924	1.1055	5.1648	6.6064	6.4890	6.2908	4.4658	3.1522	2.5627	3.1071	2.5417	1.7909		1.7893
H18	5.1276	5.0680	4.2344	2.8219	2.1919	1.1053	4.2827	5.9723	5.5889	6.0925	4.8364	2.5960	3.1228	2.5416	3.1049	1.7903	1.7893

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.988	C1	C2	H10	114.925
C2	C1	H7	112.130	C2	C1	H8	110.530
C2	C1	H9	110.603	C2	C3	C4	127.363
C2	C3	H11	118.136	C3	C2	H10	118.085
C3	C4	C5	111.489	C3	C4	H12	111.183
C3	C4	H13	109.576	C4	C3	H11	114.477
C4	C5	C6	111.842	C4	C5	H14	108.616
C4	C5	H15	108.985	C5	C4	H12	108.966
C5	C4	H13	108.214	C5	C6	H16	111.142
C5	C6	H17	110.526	C5	C6	H18	110.489
C6	C5	H14	110.193	C6	C5	H15	109.871
H7	C1	H8	108.165	H7	C1	H9	108.243
H8	C1	H9	106.989	H12	C4	H13	107.277
H14	C5	H16	94.582	H16	C6	H17	108.281
H16	C6	H18	108.237	H17	C6	H18	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.656
2	C	-0.180
3	C	-0.154
4	C	-0.462
5	C	-0.399
6	C	-0.595
7	H	0.213
8	H	0.216
9	H	0.215
10	H	0.189
11	H	0.185
12	H	0.207
13	H	0.210
14	H	0.210
15	H	0.201
16	H	0.202
17	H	0.200
18	H	0.200

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

	x	y	z	Total
	-0.053	0.217	-0.041	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.258	0.801	-0.774
y	0.801	-38.667	0.172
z	-0.774	0.172	-41.011

Traceless
	x	y	z
x	1.581	0.801	-0.774
y	0.801	0.967	0.172
z	-0.774	0.172	-2.549

Polar
3z²-r²	-5.097
x²-y²	0.409
xy	0.801
xz	-0.774
yz	0.172

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	262.820
(<r²>)^1/2	16.212

	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-2-ene)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)