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 M06-2X/6-31G*

	hartrees
Energy at 0K	-998.908533
Energy at 298.15K	-998.913244
HF Energy	-998.908533
Nuclear repulsion energy	194.663640

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	2990	0.00
2	A_g	1524	1443	0.00
3	A_g	1382	1308	0.00
4	A_g	1095	1037	0.00
5	A_g	803	760	0.00
6	A_g	309	293	0.00
7	A_u	3237	3065	3.22
8	A_u	1176	1113	2.00
9	A_u	791	749	2.82
10	A_u	117	111	7.34
11	B_g	3217	3046	0.00
12	B_g	1322	1252	0.00
13	B_g	1036	981	0.00
14	B_u	3166	2998	12.36
15	B_u	1522	1442	7.41
16	B_u	1294	1225	41.49
17	B_u	764	723	100.23
18	B_u	217	205	9.85

Unscaled Zero Point Vibrational Energy (zpe) 13062.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12370.3 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 M06-2X/6-31G*

A	B	C
0.97449	0.05017	0.04860

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.590	0.000
C2	-0.475	-0.590	0.000
Cl3	-0.475	2.109	0.000
Cl4	0.475	-2.109	0.000
H5	1.104	0.590	0.890
H6	1.104	0.590	-0.890
H7	-1.104	-0.590	0.890
H8	-1.104	-0.590	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5157	1.7914	2.6991	1.0900	1.0900	2.1633	2.1633
C2	1.5157		2.6991	1.7914	2.1633	2.1633	1.0900	1.0900
Cl3	1.7914	2.6991		4.3233	2.3650	2.3650	2.9106	2.9106
Cl4	2.6991	1.7914	4.3233		2.9106	2.9106	2.3650	2.3650
H5	1.0900	2.1633	2.3650	2.9106		1.7806	2.5036	3.0723
H6	1.0900	2.1633	2.3650	2.9106	1.7806		3.0723	2.5036
H7	2.1633	1.0900	2.9106	2.3650	2.5036	3.0723		1.7806
H8	2.1633	1.0900	2.9106	2.3650	3.0723	2.5036	1.7806

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	109.118	C1	C2	H7	111.197
C1	C2	H8	111.197	C2	C1	Cl3	109.118
C2	C1	H5	111.197	C2	C1	H6	111.197
Cl3	C1	H5	107.838	Cl3	C1	H6	107.838
Cl4	C2	H7	107.838	Cl4	C2	H8	107.838
H5	C1	H6	109.534	H7	C2	H8	109.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.403
3	Cl	-0.060
4	Cl	-0.060
5	H	0.232
6	H	0.232
7	H	0.232
8	H	0.232

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	-37.208	2.131	0.000
y	2.131	-45.328	0.000
z	0.000	0.000	-37.515

Traceless
	x	y	z
x	4.214	2.131	0.000
y	2.131	-7.967	0.000
z	0.000	0.000	3.753

Polar
3z²-r²	7.506
x²-y²	8.121
xy	2.131
xz	0.000
yz	0.000

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

	x	y	z
x	5.293	-1.514	0.000
y	-1.514	8.544	0.000
z	0.000	0.000	4.423

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-998.906466
Energy at 298.15K	-998.911317
HF Energy	-998.906466
Nuclear repulsion energy	202.466201

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3027	0.45
2	A	3137	2971	17.87
3	A	1504	1424	0.17
4	A	1372	1299	24.14
5	A	1255	1188	1.06
6	A	1077	1020	0.80
7	A	980	928	12.28
8	A	699	662	20.72
9	A	267	253	0.77
10	A	113	107	0.98
11	B	3207	3037	3.00
12	B	3132	2966	3.15
13	B	1498	1419	11.94
14	B	1347	1275	39.87
15	B	1187	1124	1.31
16	B	915	867	20.09
17	B	723	685	23.95
18	B	417	395	7.74

Unscaled Zero Point Vibrational Energy (zpe) 13011.9 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12322.3 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 M06-2X/6-31G*

A	B	C
0.33099	0.07500	0.06504

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.697	0.899
C2	-0.296	-0.697	0.899
Cl3	-0.296	1.679	-0.473
Cl4	0.296	-1.679	-0.473
H5	0.003	1.214	1.815
H6	1.384	0.662	0.834
H7	-0.003	-1.214	1.815
H8	-1.384	-0.662	0.834

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5138	1.7877	2.7433	1.0922	1.0905	2.1400	2.1610
C2	1.5138		2.7433	1.7877	2.1400	2.1610	1.0922	1.0905
Cl3	1.7877	2.7433		3.4100	2.3536	2.3587	3.7000	2.8930
Cl4	2.7433	1.7877	3.4100		3.7000	2.8930	2.3536	2.3587
H5	1.0922	2.1400	2.3536	3.7000		1.7820	2.4280	2.5305
H6	1.0905	2.1610	2.3587	2.8930	1.7820		2.5305	3.0676
H7	2.1400	1.0922	3.7000	2.3536	2.4280	2.5305		1.7820
H8	2.1610	1.0905	2.8930	2.3587	2.5305	3.0676	1.7820

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	112.120	C1	C2	H7	109.335
C1	C2	H8	111.109	C2	C1	Cl3	112.120
C2	C1	H5	109.335	C2	C1	H6	111.109
Cl3	C1	H5	107.133	Cl3	C1	H6	107.584
Cl4	C2	H7	107.133	Cl4	C2	H8	107.584
H5	C1	H6	109.448	H7	C2	H8	109.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.403
3	Cl	-0.050
4	Cl	-0.050
5	H	0.221
6	H	0.232
7	H	0.221
8	H	0.232

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	2.937	2.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.391	1.240	0.000
y	1.240	-42.293	0.000
z	0.000	0.000	-35.246

Traceless
	x	y	z
x	1.378	1.240	0.000
y	1.240	-5.974	0.000
z	0.000	0.000	4.596

Polar
3z²-r²	9.192
x²-y²	4.902
xy	1.240
xz	0.000
yz	0.000

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

	x	y	z
x	4.739	-0.622	0.000
y	-0.622	6.595	0.000
z	0.000	0.000	6.380

<r²> (average value of r²) Å²

<r²>	162.568
(<r²>)^1/2	12.750

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

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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