CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-42.683470
Energy at 298.15K	-42.688296
Nuclear repulsion energy	63.218798

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3324	2985	0.00
2	A_g	1629	1463	0.00
3	A_g	1483	1331	0.00
4	A_g	1141	1024	0.00
5	A_g	836	751	0.00
6	A_g	319	287	0.00
7	A_u	3412	3064	27.56
8	A_u	1245	1118	1.23
9	A_u	825	741	1.46
10	A_u	125	112	9.54
11	B_g	3390	3045	0.00
12	B_g	1400	1257	0.00
13	B_g	1097	985	0.00
14	B_u	3328	2989	47.66
15	B_u	1622	1456	5.12
16	B_u	1377	1236	79.89
17	B_u	782	702	151.05
18	B_u	232	208	12.58

Unscaled Zero Point Vibrational Energy (zpe) 13783.3 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12377.4 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 HF/CEP-31G*

A	B	C
0.96522	0.04954	0.04797

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.765	0.000
C2	0.000	-0.765	0.000
Cl3	-1.706	1.349	0.000
Cl4	1.706	-1.349	0.000
H5	0.477	1.162	0.887
H6	0.477	1.162	-0.887
H7	-0.477	-1.162	0.887
H8	-0.477	-1.162	-0.887

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5297	1.8039	2.7171	1.0831	1.0831	2.1745	2.1745
C2	1.5297		2.7171	1.8039	2.1745	2.1745	1.0831	1.0831
Cl3	1.8039	2.7171		4.3512	2.3644	2.3644	2.9339	2.9339
Cl4	2.7171	1.8039	4.3512		2.9339	2.9339	2.3644	2.3644
H5	1.0831	2.1745	2.3644	2.9339		1.7749	2.5126	3.0762
H6	1.0831	2.1745	2.3644	2.9339	1.7749		3.0762	2.5126
H7	2.1745	1.0831	2.9339	2.3644	2.5126	3.0762		1.7749
H8	2.1745	1.0831	2.9339	2.3644	3.0762	2.5126	1.7749

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.912	C1	C2	H7	111.524
C1	C2	H8	111.524	C2	C1	Cl3	108.912
C2	C1	H5	111.524	C2	C1	H6	111.524
Cl3	C1	H5	107.322	Cl3	C1	H6	107.322
Cl4	C2	H7	107.322	Cl4	C2	H8	107.322
H5	C1	H6	110.048	H7	C2	H8	110.048

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.143
3	Cl	-0.194
4	Cl	-0.194
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.274	5.250	0.000
y	5.250	-39.559	0.000
z	0.000	0.000	-36.266

Traceless
	x	y	z
x	-4.362	5.250	0.000
y	5.250	-0.289	0.000
z	0.000	0.000	4.651

Polar
3z²-r²	9.301
x²-y²	-2.715
xy	5.250
xz	0.000
yz	0.000

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

	x	y	z
x	8.168	-1.988	0.000
y	-1.988	5.429	0.000
z	0.000	0.000	3.788

<r²> (average value of r²) Å²

<r²>	104.995
(<r²>)^1/2	10.247

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-42.680108
Energy at 298.15K	-42.685072
HF Energy	-42.680108
Nuclear repulsion energy	64.125572

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3030	5.19
2	A	3309	2972	66.13
3	A	1616	1451	0.03
4	A	1481	1330	37.24
5	A	1339	1202	0.88
6	A	1134	1019	0.49
7	A	1032	927	14.29
8	A	718	644	34.19
9	A	275	247	0.80
10	A	120	107	1.49
11	B	3386	3040	27.42
12	B	3297	2961	10.21
13	B	1603	1439	6.07
14	B	1448	1301	77.76
15	B	1261	1132	1.43
16	B	977	878	19.37
17	B	748	671	46.06
18	B	433	389	9.50

Unscaled Zero Point Vibrational Energy (zpe) 13774.6 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12369.6 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 HF/CEP-31G*

A	B	C
0.33737	0.07190	0.06304

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.701	0.885
C2	-0.305	-0.701	0.885
Cl3	-0.305	1.717	-0.466
Cl4	0.305	-1.717	-0.466
H5	0.026	1.207	1.805
H6	1.385	0.663	0.801
H7	-0.026	-1.207	1.805
H8	-1.385	-0.663	0.801

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5286	1.7975	2.7697	1.0861	1.0834	2.1435	2.1735
C2	1.5286		2.7697	1.7975	2.1435	2.1735	1.0861	1.0834
Cl3	1.7975	2.7697		3.4882	2.3506	2.3602	3.7127	2.9046
Cl4	2.7697	1.7975	3.4882		3.7127	2.9046	2.3506	2.3602
H5	1.0861	2.1435	2.3506	3.7127		1.7746	2.4146	2.5490
H6	1.0834	2.1735	2.3602	2.9046	1.7746		2.5490	3.0709
H7	2.1435	1.0861	3.7127	2.3506	2.4146	2.5490		1.7746
H8	2.1735	1.0834	2.9046	2.3602	2.5490	3.0709	1.7746

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	112.507	C1	C2	H7	108.953
C1	C2	H8	111.494	C2	C1	Cl3	112.507
C2	C1	H5	108.953	C2	C1	H6	111.494
Cl3	C1	H5	106.584	Cl3	C1	H6	107.408
Cl4	C2	H7	106.584	Cl4	C2	H8	107.408
H5	C1	H6	109.755	H7	C2	H8	109.755

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	Cl	-0.183
4	Cl	-0.183
5	H	0.153
6	H	0.174
7	H	0.153
8	H	0.174

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	3.239	3.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.145	1.363	0.000
y	1.363	-42.330	0.000
z	0.000	0.000	-34.017

Traceless
	x	y	z
x	2.028	1.363	0.000
y	1.363	-7.248	0.000
z	0.000	0.000	5.220

Polar
3z²-r²	10.440
x²-y²	6.184
xy	1.363
xz	0.000
yz	0.000

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

	x	y	z
x	4.331	-0.714	0.000
y	-0.714	6.255	0.000
z	0.000	0.000	6.173

<r²> (average value of r²) Å²

<r²>	95.413
(<r²>)^1/2	9.768

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

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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: HF/CEP-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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