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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-999.089211
Energy at 298.15K	-999.093789
HF Energy	-999.089211
Nuclear repulsion energy	193.497461

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3035	2995	0.00
2	A_g	1460	1441	0.00
3	A_g	1296	1279	0.00
4	A_g	1034	1021	0.00
5	A_g	717	707	0.00
6	A_g	291	287	0.00
7	A_u	3114	3074	3.98
8	A_u	1114	1099	1.16
9	A_u	762	752	2.04
10	A_u	114	112	6.33
11	B_g	3090	3049	0.00
12	B_g	1267	1251	0.00
13	B_g	985	972	0.00
14	B_u	3043	3003	16.62
15	B_u	1462	1443	6.16
16	B_u	1226	1210	31.02
17	B_u	676	667	107.92
18	B_u	210	207	9.12

Unscaled Zero Point Vibrational Energy (zpe) 12446.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12284.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.96980	0.04949	0.04795

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.478	0.588	0.000
C2	-0.478	-0.588	0.000
Cl3	-0.478	2.124	0.000
Cl4	0.478	-2.124	0.000
H5	1.104	0.598	0.892
H6	1.104	0.598	-0.892
H7	-1.104	-0.598	0.892
H8	-1.104	-0.598	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5160	1.8084	2.7122	1.0901	1.0901	2.1694	2.1694
C2	1.5160		2.7122	1.8084	2.1694	2.1694	1.0901	1.0901
Cl3	1.8084	2.7122		4.3537	2.3716	2.3716	2.9323	2.9323
Cl4	2.7122	1.8084	4.3537		2.9323	2.9323	2.3716	2.3716
H5	1.0901	2.1694	2.3716	2.9323		1.7849	2.5110	3.0808
H6	1.0901	2.1694	2.3716	2.9323	1.7849		3.0808	2.5110
H7	2.1694	1.0901	2.9323	2.3716	2.5110	3.0808		1.7849
H8	2.1694	1.0901	2.9323	2.3716	3.0808	2.5110	1.7849

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	109.031	C1	C2	H7	111.653
C1	C2	H8	111.653	C2	C1	Cl3	109.031
C2	C1	H5	111.653	C2	C1	H6	111.653
Cl3	C1	H5	107.201	Cl3	C1	H6	107.201
Cl4	C2	H7	107.201	Cl4	C2	H8	107.201
H5	C1	H6	109.896	H7	C2	H8	109.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	Cl	-0.263
4	Cl	-0.263
5	H	0.181
6	H	0.181
7	H	0.181
8	H	0.181

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	-37.486	1.997	0.000
y	1.997	-44.839	0.000
z	0.000	0.000	-37.841

Traceless
	x	y	z
x	3.854	1.997	0.000
y	1.997	-7.175	0.000
z	0.000	0.000	3.322

Polar
3z²-r²	6.643
x²-y²	7.352
xy	1.997
xz	0.000
yz	0.000

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

	x	y	z
x	7.547	-1.202	0.000
y	-1.202	11.277	0.000
z	0.000	0.000	6.748

<r²> (average value of r²) Å²

<r²>	202.519
(<r²>)^1/2	14.231

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-999.087149
Energy at 298.15K	-999.091880
HF Energy	-999.087149
Nuclear repulsion energy	201.032755

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3031	0.70
2	A	3016	2977	27.47
3	A	1438	1419	0.62
4	A	1305	1288	14.98
5	A	1197	1182	0.54
6	A	1018	1005	1.51
7	A	926	914	11.62
8	A	631	623	18.75
9	A	255	252	1.00
10	A	113	112	0.78
11	B	3085	3045	6.05
12	B	3007	2967	3.52
13	B	1437	1419	11.37
14	B	1282	1266	38.78
15	B	1137	1122	0.47
16	B	873	862	18.02
17	B	652	643	30.90
18	B	403	398	8.81

Unscaled Zero Point Vibrational Energy (zpe) 12422.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12260.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.33231	0.07306	0.06362

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.696	0.896
C2	-0.296	-0.696	0.896
Cl3	-0.296	1.704	-0.472
Cl4	0.296	-1.704	-0.472
H5	0.003	1.212	1.815
H6	1.384	0.668	0.825
H7	-0.003	-1.212	1.815
H8	-1.384	-0.668	0.825

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5128	1.7999	2.7629	1.0938	1.0910	2.1386	2.1656
C2	1.5128		2.7629	1.7999	2.1386	2.1656	1.0938	1.0910
Cl3	1.7999	2.7629		3.4597	2.3585	2.3625	3.7176	2.9144
Cl4	2.7629	1.7999	3.4597		3.7176	2.9144	2.3585	2.3625
H5	1.0938	2.1386	2.3585	3.7176		1.7846	2.4237	2.5373
H6	1.0910	2.1656	2.3625	2.9144	1.7846		2.5373	3.0743
H7	2.1386	1.0938	3.7176	2.3585	2.4237	2.5373		1.7846
H8	2.1656	1.0910	2.9144	2.3625	2.5373	3.0743	1.7846

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	112.743	C1	C2	H7	109.206
C1	C2	H8	111.523	C2	C1	Cl3	112.743
C2	C1	H5	109.206	C2	C1	H6	111.523
Cl3	C1	H5	106.626	Cl3	C1	H6	107.049
Cl4	C2	H7	106.626	Cl4	C2	H8	107.049
H5	C1	H6	109.538	H7	C2	H8	109.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	Cl	-0.224
4	Cl	-0.224
5	H	0.161
6	H	0.177
7	H	0.161
8	H	0.177

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	2.688	2.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.714	1.225	0.000
y	1.225	-42.444	0.000
z	0.000	0.000	-35.467

Traceless
	x	y	z
x	1.241	1.225	0.000
y	1.225	-5.854	0.000
z	0.000	0.000	4.612

Polar
3z²-r²	9.225
x²-y²	4.730
xy	1.225
xz	0.000
yz	0.000

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

	x	y	z
x	7.055	-0.460	0.000
y	-0.460	9.454	0.000
z	0.000	0.000	8.293

<r²> (average value of r²) Å²

<r²>	165.504
(<r²>)^1/2	12.865

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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