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/3-21G*

	hartrees
Energy at 0K	-994.317283
Energy at 298.15K	-994.321991
HF Energy	-994.317283
Nuclear repulsion energy	193.516250

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3029	0.00
2	A_g	1557	1475	0.00
3	A_g	1398	1324	0.00
4	A_g	1049	994	0.00
5	A_g	775	734	0.00
6	A_g	311	295	0.00
7	A_u	3277	3104	0.38
8	A_u	1215	1150	1.62
9	A_u	831	787	5.35
10	A_u	106	101	7.55
11	B_g	3255	3083	0.00
12	B_g	1362	1290	0.00
13	B_g	1046	991	0.00
14	B_u	3208	3039	5.61
15	B_u	1560	1478	15.51
16	B_u	1334	1263	24.17
17	B_u	737	698	91.52
18	B_u	218	206	8.86

Unscaled Zero Point Vibrational Energy (zpe) 13218.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 12520.7 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/3-21G*

A	B	C
0.96043	0.04960	0.04803

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.482	0.593	0.000
C2	-0.482	-0.593	0.000
Cl3	-0.482	2.120	0.000
Cl4	0.482	-2.120	0.000
H5	1.105	0.590	0.893
H6	1.105	0.590	-0.893
H7	-1.105	-0.590	0.893
H8	-1.105	-0.590	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5280	1.8058	2.7134	1.0892	1.0892	2.1711	2.1711
C2	1.5280		2.7134	1.8058	2.1711	2.1711	1.0892	1.0892
Cl3	1.8058	2.7134		4.3488	2.3787	2.3787	2.9207	2.9207
Cl4	2.7134	1.8058	4.3488		2.9207	2.9207	2.3787	2.3787
H5	1.0892	2.1711	2.3787	2.9207		1.7870	2.5044	3.0766
H6	1.0892	2.1711	2.3787	2.9207	1.7870		3.0766	2.5044
H7	2.1711	1.0892	2.9207	2.3787	2.5044	3.0766		1.7870
H8	2.1711	1.0892	2.9207	2.3787	3.0766	2.5044	1.7870

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	108.671	C1	C2	H7	110.989
C1	C2	H8	110.989	C2	C1	Cl3	108.671
C2	C1	H5	110.989	C2	C1	H6	110.989
Cl3	C1	H5	107.926	Cl3	C1	H6	107.926
Cl4	C2	H7	107.926	Cl4	C2	H8	107.926
H5	C1	H6	110.226	H7	C2	H8	110.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.496
2	C	-0.496
3	Cl	-0.049
4	Cl	-0.049
5	H	0.272
6	H	0.272
7	H	0.272
8	H	0.272

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	-37.454	2.174	0.000
y	2.174	-45.905	0.000
z	0.000	0.000	-37.832

Traceless
	x	y	z
x	4.414	2.174	0.000
y	2.174	-8.262	0.000
z	0.000	0.000	3.848

Polar
3z²-r²	7.696
x²-y²	8.451
xy	2.174
xz	0.000
yz	0.000

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

	x	y	z
x	4.965	-1.583	0.000
y	-1.583	8.266	0.000
z	0.000	0.000	4.068

<r²> (average value of r²) Å²

<r²>	202.452
(<r²>)^1/2	14.229

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-994.315579
Energy at 298.15K	-994.320425
HF Energy	-994.315579
Nuclear repulsion energy	202.117090

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3008	0.13
2	A	3117	2953	7.76
3	A	1529	1449	1.03
4	A	1384	1311	14.28
5	A	1262	1196	0.73
6	A	1048	992	0.58
7	A	975	924	15.55
8	A	672	637	20.17
9	A	271	257	0.83
10	A	108	102	0.93
11	B	3191	3022	0.25
12	B	3110	2946	1.87
13	B	1534	1453	20.43
14	B	1366	1294	21.88
15	B	1217	1153	1.00
16	B	924	875	21.32
17	B	694	658	23.30
18	B	426	403	7.74

Unscaled Zero Point Vibrational Energy (zpe) 13001.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 12315.4 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 M06-2X/3-21G*

A	B	C
0.32082	0.07599	0.06546

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.701	0.917
C2	-0.300	-0.701	0.917
Cl3	-0.300	1.665	-0.481
Cl4	0.300	-1.665	-0.481
H5	0.004	1.230	1.825
H6	1.387	0.658	0.847
H7	-0.004	-1.230	1.825
H8	-1.387	-0.658	0.847

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5251	1.8009	2.7477	1.0917	1.0900	2.1550	2.1677
C2	1.5251		2.7477	1.8009	2.1550	2.1677	1.0917	1.0900
Cl3	1.8009	2.7477		3.3828	2.3661	2.3713	3.7123	2.8876
Cl4	2.7477	1.8009	3.3828		3.7123	2.8876	2.3661	2.3713
H5	1.0917	2.1550	2.3661	3.7123		1.7879	2.4593	2.5407
H6	1.0900	2.1677	2.3713	2.8876	1.7879		2.5407	3.0705
H7	2.1550	1.0917	3.7123	2.3661	2.4593	2.5407		1.7879
H8	2.1677	1.0900	2.8876	2.3713	2.5407	3.0705	1.7879

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	111.136	C1	C2	H7	109.776
C1	C2	H8	110.877	C2	C1	Cl3	111.136
C2	C1	H5	109.776	C2	C1	H6	110.877
Cl3	C1	H5	107.216	Cl3	C1	H6	107.675
Cl4	C2	H7	107.216	Cl4	C2	H8	107.675
H5	C1	H6	110.074	H7	C2	H8	110.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.499
2	C	-0.499
3	Cl	-0.038
4	Cl	-0.038
5	H	0.264
6	H	0.273
7	H	0.264
8	H	0.273

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	3.019	3.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.678	1.274	0.000
y	1.274	-42.596	0.000
z	0.000	0.000	-35.450

Traceless
	x	y	z
x	1.345	1.274	0.000
y	1.274	-6.032	0.000
z	0.000	0.000	4.687

Polar
3z²-r²	9.374
x²-y²	4.918
xy	1.274
xz	0.000
yz	0.000

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

	x	y	z
x	4.404	-0.634	0.000
y	-0.634	6.202	0.000
z	0.000	0.000	6.109

<r²> (average value of r²) Å²

<r²>	162.127
(<r²>)^1/2	12.733

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

using model chemistry: M06-2X/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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