CCCBDB calculation results Page

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-998.646140
Energy at 298.15K	-998.650967
HF Energy	-998.646140
Nuclear repulsion energy	202.051493

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3048	0.40
2	A	3104	2985	20.68
3	A	1439	1384	1.42
4	A	1325	1274	15.57
5	A	1221	1174	0.26
6	A	1065	1024	2.27
7	A	953	916	10.55
8	A	683	656	16.57
9	A	262	252	1.02
10	A	112	107	0.85
11	B	3182	3059	2.21
12	B	3097	2978	3.47
13	B	1434	1379	14.69
14	B	1292	1243	33.78
15	B	1149	1105	0.51
16	B	891	857	20.38
17	B	703	676	24.59
18	B	414	398	8.06

Unscaled Zero Point Vibrational Energy (zpe) 12746.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12256.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.33415	0.07412	0.06450

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.693	0.893
C2	-0.296	-0.693	0.893
Cl3	-0.296	1.691	-0.470
Cl4	0.296	-1.691	-0.470
H5	0.003	1.211	1.815
H6	1.388	0.661	0.820
H7	-0.003	-1.211	1.815
H8	-1.388	-0.661	0.820

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5079	1.7895	2.7460	1.0973	1.0951	2.1365	2.1628
C2	1.5079		2.7460	1.7895	2.1365	2.1628	1.0973	1.0951
Cl3	1.7895	2.7460		3.4332	2.3536	2.3585	3.7045	2.8963
Cl4	2.7460	1.7895	3.4332		3.7045	2.8963	2.3536	2.3585
H5	1.0973	2.1365	2.3536	3.7045		1.7920	2.4211	2.5353
H6	1.0951	2.1628	2.3585	2.8963	1.7920		2.5353	3.0756
H7	2.1365	1.0973	3.7045	2.3536	2.4211	2.5353		1.7920
H8	2.1628	1.0951	2.8963	2.3585	2.5353	3.0756	1.7920

picture of Ethane, 1,2-dichloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.490	C1	C2	H7	109.171
C1	C2	H8	111.393	C2	C1	Cl3	112.490
C2	C1	H5	109.171	C2	C1	H6	111.393
Cl3	C1	H5	106.772	Cl3	C1	H6	107.231
Cl4	C2	H7	106.772	Cl4	C2	H8	107.231
H5	C1	H6	109.649	H7	C2	H8	109.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.082
2	C	0.082
3	Cl	-0.055
4	Cl	-0.055
5	H	-0.028
6	H	0.001
7	H	-0.028
8	H	0.001

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	2.777	2.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.688	1.243	0.000
y	1.243	-42.566	0.000
z	0.000	0.000	-35.419

Traceless
	x	y	z
x	1.304	1.243	0.000
y	1.243	-6.013	0.000
z	0.000	0.000	4.709

Polar
3z²-r²	9.417
x²-y²	4.878
xy	1.243
xz	0.000
yz	0.000

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

	x	y	z
x	6.832	-0.461	0.000
y	-0.461	9.050	0.000
z	0.000	0.000	8.094

<r²> (average value of r²) Å²

<r²>	163.750
(<r²>)^1/2	12.796

	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 CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)