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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-998.930876
Energy at 298.15K	-998.935539
Nuclear repulsion energy	193.771267

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2995	0.00
2	A_g	1466	1415	0.00
3	A_g	1313	1267	0.00
4	A_g	1081	1043	0.00
5	A_g	769	742	0.00
6	A_g	301	290	0.00
7	A_u	3189	3077	3.04
8	A_u	1122	1083	1.60
9	A_u	775	748	3.57
10	A_u	119	115	6.66
11	B_g	3167	3056	0.00
12	B_g	1277	1233	0.00
13	B_g	992	958	0.00
14	B_u	3109	3001	14.30
15	B_u	1462	1411	6.36
16	B_u	1228	1185	31.02
17	B_u	730	705	99.84
18	B_u	213	205	9.86

Unscaled Zero Point Vibrational Energy (zpe) 12708.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12263.4 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 B3PW91/cc-pVDZ

A	B	C
0.97194	0.04967	0.04812

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.756	0.000
C2	0.000	-0.756	0.000
Cl3	-1.699	1.354	0.000
Cl4	1.699	-1.354	0.000
H5	0.489	1.160	0.896
H6	0.489	1.160	-0.896
H7	-0.489	-1.160	0.896
H8	-0.489	-1.160	-0.896

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5130	1.8013	2.7096	1.0978	1.0978	2.1716	2.1716
C2	1.5130		2.7096	1.8013	2.1716	2.1716	1.0978	1.0978
Cl3	1.8013	2.7096		4.3455	2.3726	2.3726	2.9307	2.9307
Cl4	2.7096	1.8013	4.3455		2.9307	2.9307	2.3726	2.3726
H5	1.0978	2.1716	2.3726	2.9307		1.7921	2.5181	3.0908
H6	1.0978	2.1716	2.3726	2.9307	1.7921		3.0908	2.5181
H7	2.1716	1.0978	2.9307	2.3726	2.5181	3.0908		1.7921
H8	2.1716	1.0978	2.9307	2.3726	3.0908	2.5181	1.7921

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	109.371	C1	C2	H7	111.579
C1	C2	H8	111.579	C2	C1	Cl3	109.371
C2	C1	H5	111.579	C2	C1	H6	111.579
Cl3	C1	H5	107.353	Cl3	C1	H6	107.353
Cl4	C2	H7	107.353	Cl4	C2	H8	107.353
H5	C1	H6	109.426	H7	C2	H8	109.426

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	Cl	-0.127
4	Cl	-0.127
5	H	0.107
6	H	0.107
7	H	0.107
8	H	0.107

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	-41.725	4.112	0.000
y	4.112	-39.586	0.000
z	0.000	0.000	-37.192

Traceless
	x	y	z
x	-3.336	4.112	0.000
y	4.112	-0.128	0.000
z	0.000	0.000	3.464

Polar
3z²-r²	6.928
x²-y²	-2.139
xy	4.112
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.602
(<r²>)^1/2	14.199

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-998.928648
Energy at 298.15K	-998.933453
HF Energy	-998.928648
Nuclear repulsion energy	201.245965

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3043	0.56
2	A	3090	2982	20.89
3	A	1441	1390	1.36
4	A	1324	1278	19.78
5	A	1217	1174	0.93
6	A	1053	1016	2.21
7	A	948	915	12.41
8	A	673	649	19.18
9	A	261	252	0.94
10	A	114	110	0.85
11	B	3166	3055	3.58
12	B	3082	2974	3.45
13	B	1436	1385	11.24
14	B	1292	1247	38.60
15	B	1147	1107	0.69
16	B	887	855	20.90
17	B	694	669	26.86
18	B	410	396	8.44

Unscaled Zero Point Vibrational Energy (zpe) 12692.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12248.2 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 B3PW91/cc-pVDZ

A	B	C
0.33333	0.07327	0.06380

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.696	0.894
C2	-0.294	-0.696	0.894
Cl3	-0.294	1.702	-0.471
Cl4	0.294	-1.702	-0.471
H5	-0.001	1.213	1.819
H6	1.390	0.668	0.828
H7	0.001	-1.213	1.819
H8	-1.390	-0.668	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5111	1.7945	2.7591	1.1003	1.0983	2.1414	2.1682
C2	1.5111		2.7591	1.7945	2.1414	2.1682	1.1003	1.0983
Cl3	1.7945	2.7591		3.4543	2.3604	2.3649	3.7185	2.9167
Cl4	2.7591	1.7945	3.4543		3.7185	2.9167	2.3604	2.3649
H5	1.1003	2.1414	2.3604	3.7185		1.7925	2.4252	2.5396
H6	1.0983	2.1682	2.3649	2.9167	1.7925		2.5396	3.0845
H7	2.1414	1.1003	3.7185	2.3604	2.4252	2.5396		1.7925
H8	2.1682	1.0983	2.9167	2.3649	2.5396	3.0845	1.7925

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	112.884	C1	C2	H7	109.162
C1	C2	H8	111.408	C2	C1	Cl3	112.884
C2	C1	H5	109.162	C2	C1	H6	111.408
Cl3	C1	H5	106.789	Cl3	C1	H6	107.211
Cl4	C2	H7	106.789	Cl4	C2	H8	107.211
H5	C1	H6	109.229	H7	C2	H8	109.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	Cl	-0.118
4	Cl	-0.118
5	H	0.099
6	H	0.107
7	H	0.099
8	H	0.107

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	2.756	2.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.056	1.122	0.000
y	1.122	-41.771	0.000
z	0.000	0.000	-34.968

Traceless
	x	y	z
x	1.313	1.122	0.000
y	1.122	-5.759	0.000
z	0.000	0.000	4.446

Polar
3z²-r²	8.892
x²-y²	4.715
xy	1.122
xz	0.000
yz	0.000

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

	x	y	z
x	4.775	-0.542	0.000
y	-0.542	6.827	0.000
z	0.000	0.000	6.452

<r²> (average value of r²) Å²

<r²>	164.783
(<r²>)^1/2	12.837

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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