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)

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Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-999.028586
Energy at 298.15K	-999.033277
Nuclear repulsion energy	194.965634

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	2982	0.00
2	A_g	1489	1422	0.00
3	A_g	1335	1274	0.00
4	A_g	1084	1035	0.00
5	A_g	786	750	0.00
6	A_g	304	290	0.00
7	A_u	3209	3064	1.78
8	A_u	1142	1090	1.30
9	A_u	776	741	2.90
10	A_u	120	114	7.03
11	B_g	3186	3041	0.00
12	B_g	1296	1237	0.00
13	B_g	1011	965	0.00
14	B_u	3131	2990	12.58
15	B_u	1490	1422	6.76
16	B_u	1252	1195	33.51
17	B_u	749	715	98.24
18	B_u	215	205	9.52

Unscaled Zero Point Vibrational Energy (zpe) 12847.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 12265.8 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.97854	0.05032	0.04874

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.589	0.000
C2	-0.474	-0.589	0.000
Cl3	-0.474	2.106	0.000
Cl4	0.474	-2.106	0.000
H5	1.102	0.595	0.890
H6	1.102	0.595	-0.890
H7	-1.102	-0.595	0.890
H8	-1.102	-0.595	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5114	1.7888	2.6945	1.0889	1.0889	2.1619	2.1619
C2	1.5114		2.6945	1.7888	2.1619	2.1619	1.0889	1.0889
Cl3	1.7888	2.6945		4.3169	2.3575	2.3575	2.9116	2.9116
Cl4	2.6945	1.7888	4.3169		2.9116	2.9116	2.3575	2.3575
H5	1.0889	2.1619	2.3575	2.9116		1.7793	2.5037	3.0715
H6	1.0889	2.1619	2.3575	2.9116	1.7793		3.0715	2.5037
H7	2.1619	1.0889	2.9116	2.3575	2.5037	3.0715		1.7793
H8	2.1619	1.0889	2.9116	2.3575	3.0715	2.5037	1.7793

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	109.175	C1	C2	H7	111.451
C1	C2	H8	111.451	C2	C1	Cl3	109.175
C2	C1	H5	111.451	C2	C1	H6	111.451
Cl3	C1	H5	107.514	Cl3	C1	H6	107.514
Cl4	C2	H7	107.514	Cl4	C2	H8	107.514
H5	C1	H6	109.576	H7	C2	H8	109.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.241
3	Cl	-0.150
4	Cl	-0.150
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196

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	-36.746	1.988	0.000
y	1.988	-44.443	0.000
z	0.000	0.000	-37.080

Traceless
	x	y	z
x	4.015	1.988	0.000
y	1.988	-7.530	0.000
z	0.000	0.000	3.515

Polar
3z²-r²	7.030
x²-y²	7.697
xy	1.988
xz	0.000
yz	0.000

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

	x	y	z
x	5.922	-1.273	0.000
y	-1.273	9.211	0.000
z	0.000	0.000	5.162

<r²> (average value of r²) Å²

<r²>	199.317
(<r²>)^1/2	14.118

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-999.026162
Energy at 298.15K	-999.030987
HF Energy	-999.026162
Nuclear repulsion energy	202.520003

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3028	0.44
2	A	3110	2970	18.33
3	A	1468	1402	0.42
4	A	1342	1281	19.32
5	A	1232	1176	0.79
6	A	1062	1013	1.72
7	A	961	917	12.23
8	A	686	655	17.33
9	A	260	248	1.06
10	A	113	108	0.92
11	B	3185	3041	2.68
12	B	3103	2962	2.85
13	B	1466	1399	11.33
14	B	1316	1257	38.81
15	B	1164	1111	0.61
16	B	900	860	20.24
17	B	709	677	24.14
18	B	411	393	7.93

Unscaled Zero Point Vibrational Energy (zpe) 12829.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 12248.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.33707	0.07425	0.06467

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.695	0.888
C2	-0.295	-0.695	0.888
Cl3	-0.295	1.690	-0.468
Cl4	0.295	-1.690	-0.468
H5	0.005	1.208	1.807
H6	1.381	0.664	0.820
H7	-0.005	-1.208	1.807
H8	-1.381	-0.664	0.820

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5091	1.7823	2.7430	1.0916	1.0893	2.1340	2.1585
C2	1.5091		2.7430	1.7823	2.1340	2.1585	1.0916	1.0893
Cl3	1.7823	2.7430		3.4300	2.3447	2.3495	3.6953	2.8948
Cl4	2.7430	1.7823	3.4300		3.6953	2.8948	2.3447	2.3495
H5	1.0916	2.1340	2.3447	3.6953		1.7790	2.4160	2.5297
H6	1.0893	2.1585	2.3495	2.8948	1.7790		2.5297	3.0653
H7	2.1340	1.0916	3.6953	2.3447	2.4160	2.5297		1.7790
H8	2.1585	1.0893	2.8948	2.3495	2.5297	3.0653	1.7790

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	112.635	C1	C2	H7	109.223
C1	C2	H8	111.317	C2	C1	Cl3	112.635
C2	C1	H5	109.223	C2	C1	H6	111.317
Cl3	C1	H5	106.875	Cl3	C1	H6	107.333
Cl4	C2	H7	106.875	Cl4	C2	H8	107.333
H5	C1	H6	109.314	H7	C2	H8	109.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	C	-0.243
3	Cl	-0.139
4	Cl	-0.139
5	H	0.186
6	H	0.196
7	H	0.186
8	H	0.196

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	2.782	2.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.951	1.195	0.000
y	1.195	-41.756	0.000
z	0.000	0.000	-34.803

Traceless
	x	y	z
x	1.328	1.195	0.000
y	1.195	-5.879	0.000
z	0.000	0.000	4.551

Polar
3z²-r²	9.101
x²-y²	4.805
xy	1.195
xz	0.000
yz	0.000

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

	x	y	z
x	5.428	-0.513	0.000
y	-0.513	7.502	0.000
z	0.000	0.000	6.803

<r²> (average value of r²) Å²

<r²>	162.878
(<r²>)^1/2	12.762

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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