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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-999.097449
Energy at 298.15K	-999.102118
Nuclear repulsion energy	194.494963

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	2996	0.00
2	A_g	1466	1409	0.00
3	A_g	1309	1259	0.00
4	A_g	1089	1046	0.00
5	A_g	775	745	0.00
6	A_g	301	289	0.00
7	A_u	3203	3079	3.24
8	A_u	1118	1075	1.72
9	A_u	775	745	3.31
10	A_u	120	116	6.53
11	B_g	3181	3057	0.00
12	B_g	1275	1225	0.00
13	B_g	991	952	0.00
14	B_u	3123	3002	14.50
15	B_u	1461	1404	5.84
16	B_u	1222	1175	32.03
17	B_u	739	710	98.61
18	B_u	211	203	9.79

Unscaled Zero Point Vibrational Energy (zpe) 12737.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12243.1 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 B1B95/cc-pVDZ

A	B	C
0.97600	0.05008	0.04852

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.588	0.000
C2	-0.473	-0.588	0.000
Cl3	-0.473	2.111	0.000
Cl4	0.473	-2.111	0.000
H5	1.106	0.593	0.894
H6	1.106	0.593	-0.894
H7	-1.106	-0.593	0.894
H8	-1.106	-0.593	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5090	1.7939	2.6987	1.0956	1.0956	2.1654	2.1654
C2	1.5090		2.6987	1.7939	2.1654	2.1654	1.0956	1.0956
Cl3	1.7939	2.6987		4.3273	2.3665	2.3665	2.9177	2.9177
Cl4	2.6987	1.7939	4.3273		2.9177	2.9177	2.3665	2.3665
H5	1.0956	2.1654	2.3665	2.9177		1.7885	2.5106	3.0825
H6	1.0956	2.1654	2.3665	2.9177	1.7885		3.0825	2.5106
H7	2.1654	1.0956	2.9177	2.3665	2.5106	3.0825		1.7885
H8	2.1654	1.0956	2.9177	2.3665	3.0825	2.5106	1.7885

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	109.280	C1	C2	H7	111.494
C1	C2	H8	111.494	C2	C1	Cl3	109.280
C2	C1	H5	111.494	C2	C1	H6	111.494
Cl3	C1	H5	107.496	Cl3	C1	H6	107.496
Cl4	C2	H7	107.496	Cl4	C2	H8	107.496
H5	C1	H6	109.417	H7	C2	H8	109.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	C	-0.067
3	Cl	-0.123
4	Cl	-0.123
5	H	0.095
6	H	0.095
7	H	0.095
8	H	0.095

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	-36.827	1.866	0.000
y	1.866	-44.215	0.000
z	0.000	0.000	-37.141

Traceless
	x	y	z
x	3.850	1.866	0.000
y	1.866	-7.231	0.000
z	0.000	0.000	3.380

Polar
3z²-r²	6.761
x²-y²	7.388
xy	1.866
xz	0.000
yz	0.000

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

	x	y	z
x	5.414	-1.431	0.000
y	-1.431	8.746	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	200.105
(<r²>)^1/2	14.146

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-999.096309
Energy at 298.15K	-999.101121
HF Energy	-999.096309
Nuclear repulsion energy	202.536178

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3052	0.60
2	A	3112	2992	20.69
3	A	1445	1389	1.32
4	A	1329	1277	20.25
5	A	1222	1175	0.96
6	A	1062	1021	2.16
7	A	954	917	11.53
8	A	682	656	19.64
9	A	258	248	0.84
10	A	113	108	0.78
11	B	3187	3064	3.68
12	B	3104	2983	3.43
13	B	1439	1383	10.77
14	B	1295	1245	37.80
15	B	1150	1105	0.72
16	B	889	854	20.42
17	B	701	674	25.22
18	B	410	394	8.19

Unscaled Zero Point Vibrational Energy (zpe) 12763.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12268.6 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 B1B95/cc-pVDZ

A	B	C
0.33210	0.07498	0.06499

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	0.694	0.898
C2	-0.290	-0.694	0.898
Cl3	-0.290	1.681	-0.473
Cl4	0.290	-1.681	-0.473
H5	-0.011	1.214	1.816
H6	1.384	0.669	0.840
H7	0.011	-1.214	1.816
H8	-1.384	-0.669	0.840

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5055	1.7858	2.7424	1.0970	1.0951	2.1362	2.1600
C2	1.5055		2.7424	1.7858	2.1362	2.1600	1.0970	1.0951
Cl3	1.7858	2.7424		3.4116	2.3525	2.3557	3.7025	2.9052
Cl4	2.7424	1.7858	3.4116		3.7025	2.9052	2.3525	2.3557
H5	1.0970	2.1362	2.3525	3.7025		1.7872	2.4280	2.5267
H6	1.0951	2.1600	2.3557	2.9052	1.7872		2.5267	3.0740
H7	2.1362	1.0970	3.7025	2.3525	2.4280	2.5267		1.7872
H8	2.1600	1.0951	2.9052	2.3557	2.5267	3.0740	1.7872

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	112.586	C1	C2	H7	109.328
C1	C2	H8	111.337	C2	C1	Cl3	112.586
C2	C1	H5	109.328	C2	C1	H6	111.337
Cl3	C1	H5	106.942	Cl3	C1	H6	107.272
Cl4	C2	H7	106.942	Cl4	C2	H8	107.272
H5	C1	H6	109.230	H7	C2	H8	109.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	Cl	-0.115
4	Cl	-0.115
5	H	0.088
6	H	0.096
7	H	0.088
8	H	0.096

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	2.738	2.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.016	1.085	0.000
y	1.085	-41.579	0.000
z	0.000	0.000	-34.904

Traceless
	x	y	z
x	1.225	1.085	0.000
y	1.085	-5.619	0.000
z	0.000	0.000	4.394

Polar
3z²-r²	8.788
x²-y²	4.562
xy	1.085
xz	0.000
yz	0.000

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

	x	y	z
x	4.760	-0.523	0.000
y	-0.523	6.739	0.000
z	0.000	0.000	6.448

<r²> (average value of r²) Å²

<r²>	162.309
(<r²>)^1/2	12.740

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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