CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G

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 HSEh1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-998.573611
Energy at 298.15K	-998.578384
HF Energy	-998.573611
Nuclear repulsion energy	197.577392

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3076	0.09
2	A	3143	3006	11.86
3	A	1508	1443	2.25
4	A	1367	1308	18.28
5	A	1250	1196	0.49
6	A	1096	1048	2.40
7	A	973	930	12.84
8	A	630	603	22.19
9	A	263	252	1.40
10	A	109	104	1.43
11	B	3230	3089	1.71
12	B	3134	2998	2.03
13	B	1509	1443	20.58
14	B	1350	1291	34.90
15	B	1183	1132	1.17
16	B	910	871	23.66
17	B	652	624	31.62
18	B	406	389	11.08

Unscaled Zero Point Vibrational Energy (zpe) 12964.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12401.7 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 HSEh1PBE/6-31G

A	B	C
0.31774	0.07072	0.06147

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.684	0.923
C2	-0.309	-0.684	0.923
Cl3	-0.309	1.735	-0.482
Cl4	0.309	-1.735	-0.482
H5	0.031	1.221	1.833
H6	1.393	0.651	0.823
H7	-0.031	-1.221	1.833
H8	-1.393	-0.651	0.823

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5010	1.8604	2.7972	1.0920	1.0891	2.1378	2.1655
C2	1.5010		2.7972	1.8604	2.1378	2.1655	1.0920	1.0891
Cl3	1.8604	2.7972		3.5237	2.3956	2.4031	3.7643	2.9275
Cl4	2.7972	1.8604	3.5237		3.7643	2.9275	2.3956	2.4031
H5	1.0920	2.1378	2.3956	3.7643		1.7884	2.4422	2.5595
H6	1.0891	2.1655	2.4031	2.9275	1.7884		2.5595	3.0754
H7	2.1378	1.0920	3.7643	2.3956	2.4422	2.5595		1.7884
H8	2.1655	1.0891	2.9275	2.4031	2.5595	3.0754	1.7884

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	112.201	C1	C2	H7	110.071
C1	C2	H8	112.480	C2	C1	Cl3	112.201
C2	C1	H5	110.071	C2	C1	H6	112.480
Cl3	C1	H5	105.489	Cl3	C1	H6	106.155
Cl4	C2	H7	105.489	Cl4	C2	H8	106.155
H5	C1	H6	110.158	H7	C2	H8	110.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	-0.481
3	Cl	-0.009
4	Cl	-0.009
5	H	0.239
6	H	0.251
7	H	0.239
8	H	0.251

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	3.513	3.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.421	1.719	0.000
y	1.719	-43.574	0.000
z	0.000	0.000	-35.360

Traceless
	x	y	z
x	2.046	1.719	0.000
y	1.719	-7.183	0.000
z	0.000	0.000	5.138

Polar
3z²-r²	10.275
x²-y²	6.153
xy	1.719
xz	0.000
yz	0.000

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

	x	y	z
x	4.185	-0.794	0.000
y	-0.794	6.442	0.000
z	0.000	0.000	6.191

<r²> (average value of r²) Å²

<r²>	170.442
(<r²>)^1/2	13.055

	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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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