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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-999.071478
Energy at 298.15K	-999.076162
Nuclear repulsion energy	194.273313

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2993	0.00
2	A_g	1470	1409	0.00
3	A_g	1321	1266	0.00
4	A_g	1092	1046	0.00
5	A_g	777	744	0.00
6	A_g	304	291	0.00
7	A_u	3212	3078	1.47
8	A_u	1131	1084	1.04
9	A_u	773	741	2.37
10	A_u	115	111	6.86
11	B_g	3190	3057	0.00
12	B_g	1283	1230	0.00
13	B_g	1002	960	0.00
14	B_u	3132	3001	13.39
15	B_u	1466	1405	8.45
16	B_u	1234	1182	28.51
17	B_u	739	708	100.49
18	B_u	215	206	9.48

Unscaled Zero Point Vibrational Energy (zpe) 12789.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12255.8 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/aug-cc-pVDZ

A	B	C
0.97334	0.04997	0.04841

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.476	0.587	0.000
C2	-0.476	-0.587	0.000
Cl3	-0.476	2.113	0.000
Cl4	0.476	-2.113	0.000
H5	1.103	0.595	0.895
H6	1.103	0.595	-0.895
H7	-1.103	-0.595	0.895
H8	-1.103	-0.595	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5107	1.7987	2.7002	1.0931	1.0931	2.1658	2.1658
C2	1.5107		2.7002	1.7987	2.1658	2.1658	1.0931	1.0931
Cl3	1.7987	2.7002		4.3325	2.3660	2.3660	2.9210	2.9210
Cl4	2.7002	1.7987	4.3325		2.9210	2.9210	2.3660	2.3660
H5	1.0931	2.1658	2.3660	2.9210		1.7900	2.5069	3.0804
H6	1.0931	2.1658	2.3660	2.9210	1.7900		3.0804	2.5069
H7	2.1658	1.0931	2.9210	2.3660	2.5069	3.0804		1.7900
H8	2.1658	1.0931	2.9210	2.3660	3.0804	2.5069	1.7900

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	109.052	C1	C2	H7	111.559
C1	C2	H8	111.559	C2	C1	Cl3	109.052
C2	C1	H5	111.559	C2	C1	H6	111.559
Cl3	C1	H5	107.276	Cl3	C1	H6	107.276
Cl4	C2	H7	107.276	Cl4	C2	H8	107.276
H5	C1	H6	109.927	H7	C2	H8	109.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.121
2	C	0.121
3	Cl	-0.070
4	Cl	-0.070
5	H	-0.026
6	H	-0.026
7	H	-0.026
8	H	-0.026

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	-37.422	2.050	0.000
y	2.050	-45.068	0.000
z	0.000	0.000	-37.714

Traceless
	x	y	z
x	3.969	2.050	0.000
y	2.050	-7.500	0.000
z	0.000	0.000	3.531

Polar
3z²-r²	7.061
x²-y²	7.646
xy	2.050
xz	0.000
yz	0.000

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

	x	y	z
x	7.333	-1.194	0.000
y	-1.194	10.742	0.000
z	0.000	0.000	6.519

<r²> (average value of r²) Å²

<r²>	200.913
(<r²>)^1/2	14.174

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-999.069049
Energy at 298.15K	-999.073872
HF Energy	-999.069049
Nuclear repulsion energy	201.858151

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3042	0.41
2	A	3109	2980	21.64
3	A	1446	1386	1.30
4	A	1329	1273	15.78
5	A	1224	1173	0.23
6	A	1065	1021	2.26
7	A	954	914	10.60
8	A	679	650	17.10
9	A	261	250	1.01
10	A	111	107	0.87
11	B	3187	3054	2.53
12	B	3102	2973	3.46
13	B	1440	1380	14.17
14	B	1297	1243	35.27
15	B	1152	1104	0.50
16	B	892	854	20.10
17	B	699	670	25.68
18	B	413	396	8.22

Unscaled Zero Point Vibrational Energy (zpe) 12766.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12234.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.33373	0.07392	0.06433

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.693	0.894
C2	-0.296	-0.693	0.894
Cl3	-0.296	1.693	-0.470
Cl4	0.296	-1.693	-0.470
H5	0.003	1.211	1.814
H6	1.387	0.662	0.821
H7	-0.003	-1.211	1.814
H8	-1.387	-0.662	0.821

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5075	1.7924	2.7487	1.0959	1.0936	2.1355	2.1626
C2	1.5075		2.7487	1.7924	2.1355	2.1626	1.0959	1.0936
Cl3	1.7924	2.7487		3.4384	2.3537	2.3591	3.7064	2.8996
Cl4	2.7487	1.7924	3.4384		3.7064	2.8996	2.3537	2.3591
H5	1.0959	2.1355	2.3537	3.7064		1.7897	2.4213	2.5349
H6	1.0936	2.1626	2.3591	2.8996	1.7897		2.5349	3.0744
H7	2.1355	1.0959	3.7064	2.3537	2.4213	2.5349		1.7897
H8	2.1626	1.0936	2.8996	2.3591	2.5349	3.0744	1.7897

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	112.528	C1	C2	H7	109.202
C1	C2	H8	111.499	C2	C1	Cl3	112.528
C2	C1	H5	109.202	C2	C1	H6	111.499
Cl3	C1	H5	106.660	Cl3	C1	H6	107.160
Cl4	C2	H7	106.660	Cl4	C2	H8	107.160
H5	C1	H6	109.645	H7	C2	H8	109.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	0.065
3	Cl	-0.050
4	Cl	-0.050
5	H	-0.020
6	H	0.005
7	H	-0.020
8	H	0.005

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	2.798	2.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.605	1.259	0.000
y	1.259	-42.538	0.000
z	0.000	0.000	-35.327

Traceless
	x	y	z
x	1.327	1.259	0.000
y	1.259	-6.072	0.000
z	0.000	0.000	4.744

Polar
3z²-r²	9.489
x²-y²	4.933
xy	1.259
xz	0.000
yz	0.000

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

	x	y	z
x	6.817	-0.465	0.000
y	-0.465	9.048	0.000
z	0.000	0.000	8.081

<r²> (average value of r²) Å²

<r²>	164.037
(<r²>)^1/2	12.808

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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