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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-999.102951
Energy at 298.15K	-999.107524
HF Energy	-999.102951
Nuclear repulsion energy	193.078331

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3045	2998	0.00
2	A_g	1460	1438	0.00
3	A_g	1295	1275	0.00
4	A_g	1038	1022	0.00
5	A_g	710	699	0.00
6	A_g	289	284	0.00
7	A_u	3124	3077	3.83
8	A_u	1113	1096	1.14
9	A_u	764	753	2.24
10	A_u	113	111	6.49
11	B_g	3100	3053	0.00
12	B_g	1268	1249	0.00
13	B_g	985	970	0.00
14	B_u	3054	3007	16.02
15	B_u	1463	1440	5.84
16	B_u	1225	1207	30.81
17	B_u	668	657	110.67
18	B_u	209	206	9.60

Unscaled Zero Point Vibrational Energy (zpe) 12461.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12271.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.96795	0.04927	0.04773

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.479	0.586	0.000
C2	-0.479	-0.586	0.000
Cl3	-0.479	2.129	0.000
Cl4	0.479	-2.129	0.000
H5	1.104	0.597	0.893
H6	1.104	0.597	-0.893
H7	-1.104	-0.597	0.893
H8	-1.104	-0.597	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5138	1.8167	2.7148	1.0896	1.0896	2.1687	2.1687
C2	1.5138		2.7148	1.8167	2.1687	2.1687	1.0896	1.0896
Cl3	1.8167	2.7148		4.3645	2.3769	2.3769	2.9359	2.9359
Cl4	2.7148	1.8167	4.3645		2.9359	2.9359	2.3769	2.3769
H5	1.0896	2.1687	2.3769	2.9359		1.7854	2.5105	3.0806
H6	1.0896	2.1687	2.3769	2.9359	1.7854		3.0806	2.5105
H7	2.1687	1.0896	2.9359	2.3769	2.5105	3.0806		1.7854
H8	2.1687	1.0896	2.9359	2.3769	3.0806	2.5105	1.7854

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	108.863	C1	C2	H7	111.792
C1	C2	H8	111.792	C2	C1	Cl3	108.863
C2	C1	H5	111.792	C2	C1	H6	111.792
Cl3	C1	H5	107.070	Cl3	C1	H6	107.070
Cl4	C2	H7	107.070	Cl4	C2	H8	107.070
H5	C1	H6	110.021	H7	C2	H8	110.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.046
3	Cl	-0.297
4	Cl	-0.297
5	H	0.172
6	H	0.172
7	H	0.172
8	H	0.172

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	-37.462	2.056	0.000
y	2.056	-45.087	0.000
z	0.000	0.000	-37.700

Traceless
	x	y	z
x	3.931	2.056	0.000
y	2.056	-7.506	0.000
z	0.000	0.000	3.575

Polar
3z²-r²	7.151
x²-y²	7.625
xy	2.056
xz	0.000
yz	0.000

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

	x	y	z
x	7.772	-1.205	0.000
y	-1.205	11.522	0.000
z	0.000	0.000	6.942

<r²> (average value of r²) Å²

<r²>	203.315
(<r²>)^1/2	14.259

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-999.100677
Energy at 298.15K	-999.105394
HF Energy	-999.100677
Nuclear repulsion energy	200.471041

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3035	0.51
2	A	3027	2981	26.71
3	A	1437	1415	0.59
4	A	1305	1285	14.86
5	A	1196	1178	0.48
6	A	1020	1005	1.49
7	A	925	910	11.66
8	A	625	615	19.13
9	A	253	249	1.08
10	A	110	108	0.83
11	B	3097	3049	5.63
12	B	3018	2972	3.38
13	B	1436	1414	10.91
14	B	1282	1263	40.72
15	B	1135	1118	0.48
16	B	872	859	18.06
17	B	646	636	32.20
18	B	400	393	9.27

Unscaled Zero Point Vibrational Energy (zpe) 12432.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12242.3 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 B97D3/aug-cc-pVTZ

A	B	C
0.33184	0.07243	0.06316

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.694	0.897
C2	-0.299	-0.694	0.897
Cl3	-0.299	1.712	-0.472
Cl4	0.299	-1.712	-0.472
H5	0.011	1.211	1.816
H6	1.386	0.664	0.818
H7	-0.011	-1.211	1.816
H8	-1.386	-0.664	0.818

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5106	1.8080	2.7680	1.0932	1.0903	2.1373	2.1651
C2	1.5106		2.7680	1.8080	2.1373	2.1651	1.0932	1.0903
Cl3	1.8080	2.7680		3.4765	2.3621	2.3671	3.7231	2.9138
Cl4	2.7680	1.8080	3.4765		3.7231	2.9138	2.3621	2.3671
H5	1.0932	2.1373	2.3621	3.7231		1.7851	2.4223	2.5418
H6	1.0903	2.1651	2.3671	2.9138	1.7851		2.5418	3.0734
H7	2.1373	1.0932	3.7231	2.3621	2.4223	2.5418		1.7851
H8	2.1651	1.0903	2.9138	2.3671	2.5418	3.0734	1.7851

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	112.732	C1	C2	H7	109.287
C1	C2	H8	111.684	C2	C1	Cl3	112.732
C2	C1	H5	109.287	C2	C1	H6	111.684
Cl3	C1	H5	106.393	Cl3	C1	H6	106.891
Cl4	C2	H7	106.393	Cl4	C2	H8	106.891
H5	C1	H6	109.682	H7	C2	H8	109.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	-0.058
3	Cl	-0.268
4	Cl	-0.268
5	H	0.145
6	H	0.182
7	H	0.145
8	H	0.182

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	2.728	2.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.627	1.254	0.000
y	1.254	-42.602	0.000
z	0.000	0.000	-35.418

Traceless
	x	y	z
x	1.383	1.254	0.000
y	1.254	-6.080	0.000
z	0.000	0.000	4.697

Polar
3z²-r²	9.393
x²-y²	4.975
xy	1.254
xz	0.000
yz	0.000

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

	x	y	z
x	7.245	-0.457	0.000
y	-0.457	9.655	0.000
z	0.000	0.000	8.496

<r²> (average value of r²) Å²

<r²>	166.465
(<r²>)^1/2	12.902

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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