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 B3LYP/6-31G

	hartrees
Energy at 0K	-998.965087
Energy at 298.15K	-998.969636
Nuclear repulsion energy	188.298219

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3028	0.00
2	A_g	1532	1474	0.00
3	A_g	1343	1292	0.00
4	A_g	1089	1047	0.00
5	A_g	687	661	0.00
6	A_g	280	270	0.00
7	A_u	3241	3118	3.50
8	A_u	1140	1097	1.07
9	A_u	803	773	4.74
10	A_u	110	106	10.07
11	B_g	3217	3095	0.00
12	B_g	1316	1266	0.00
13	B_g	1006	968	0.00
14	B_u	3155	3035	8.14
15	B_u	1533	1475	11.97
16	B_u	1277	1229	34.16
17	B_u	645	620	115.24
18	B_u	203	196	14.13

Unscaled Zero Point Vibrational Energy (zpe) 12863.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12374.2 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 B3LYP/6-31G

A	B	C
0.94829	0.04657	0.04516

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.755	0.000
C2	0.000	-0.755	0.000
Cl3	-1.804	1.341	0.000
Cl4	1.804	-1.341	0.000
H5	0.448	1.178	0.896
H6	0.448	1.178	-0.896
H7	-0.448	-1.178	0.896
H8	-0.448	-1.178	-0.896

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5093	1.8964	2.7646	1.0880	1.0880	2.1770	2.1770
C2	1.5093		2.7646	1.8964	2.1770	2.1770	1.0880	1.0880
Cl3	1.8964	2.7646		4.4945	2.4293	2.4293	2.9972	2.9972
Cl4	2.7646	1.8964	4.4945		2.9972	2.9972	2.4293	2.4293
H5	1.0880	2.1770	2.4293	2.9972		1.7928	2.5207	3.0932
H6	1.0880	2.1770	2.4293	2.9972	1.7928		3.0932	2.5207
H7	2.1770	1.0880	2.9972	2.4293	2.5207	3.0932		1.7928
H8	2.1770	1.0880	2.9972	2.4293	3.0932	2.5207	1.7928

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	107.999	C1	C2	H7	112.890
C1	C2	H8	112.890	C2	C1	Cl3	107.999
C2	C1	H5	112.890	C2	C1	H6	112.890
Cl3	C1	H5	105.771	Cl3	C1	H6	105.771
Cl4	C2	H7	105.771	Cl4	C2	H8	105.771
H5	C1	H6	110.957	H7	C2	H8	110.957

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.392
2	C	-0.392
3	Cl	-0.048
4	Cl	-0.048
5	H	0.220
6	H	0.220
7	H	0.220
8	H	0.220

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	-45.011	5.745	0.000
y	5.745	-40.452	0.000
z	0.000	0.000	-37.588

Traceless
	x	y	z
x	-5.991	5.745	0.000
y	5.745	0.847	0.000
z	0.000	0.000	5.144

Polar
3z²-r²	10.287
x²-y²	-4.559
xy	5.745
xz	0.000
yz	0.000

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

	x	y	z
x	8.839	-2.533	0.000
y	-2.533	5.456	0.000
z	0.000	0.000	3.751

<r²> (average value of r²) Å²

<r²>	213.729
(<r²>)^1/2	14.619

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-998.961802
Energy at 298.15K	-998.966505
HF Energy	-998.961802
Nuclear repulsion energy	195.589816

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3074	0.16
2	A	3125	3006	13.20
3	A	1508	1451	1.32
4	A	1355	1303	20.39
5	A	1233	1186	0.62
6	A	1071	1030	2.21
7	A	956	920	12.37
8	A	601	578	23.73
9	A	258	248	1.51
10	A	103	99	1.51
11	B	3209	3087	2.75
12	B	3115	2997	1.87
13	B	1509	1451	16.06
14	B	1340	1289	44.82
15	B	1167	1123	1.03
16	B	901	867	21.19
17	B	622	599	35.00
18	B	397	382	12.18

Unscaled Zero Point Vibrational Energy (zpe) 12832.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12344.6 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 B3LYP/6-31G

A	B	C
0.31478	0.06872	0.05992

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.685	0.928
C2	-0.315	-0.685	0.928
Cl3	-0.315	1.761	-0.484
Cl4	0.315	-1.761	-0.484
H5	0.043	1.224	1.838
H6	1.397	0.651	0.816
H7	-0.043	-1.224	1.838
H8	-1.397	-0.651	0.816

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5074	1.8835	2.8243	1.0920	1.0887	2.1449	2.1741
C2	1.5074		2.8243	1.8835	2.1449	2.1741	1.0920	1.0887
Cl3	1.8835	2.8243		3.5781	2.4098	2.4190	3.7917	2.9463
Cl4	2.8243	1.8835	3.5781		3.7917	2.9463	2.4098	2.4190
H5	1.0920	2.1449	2.4098	3.7917		1.7905	2.4499	2.5757
H6	1.0887	2.1741	2.4190	2.9463	1.7905		2.5757	3.0825
H7	2.1449	1.0920	3.7917	2.4098	2.4499	2.5757		1.7905
H8	2.1741	1.0887	2.9463	2.4190	2.5757	3.0825	1.7905

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	112.325	C1	C2	H7	110.181
C1	C2	H8	112.748	C2	C1	Cl3	112.325
C2	C1	H5	110.181	C2	C1	H6	112.748
Cl3	C1	H5	105.032	Cl3	C1	H6	105.830
Cl4	C2	H7	105.032	Cl4	C2	H8	105.830
H5	C1	H6	110.381	H7	C2	H8	110.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.399
3	Cl	-0.033
4	Cl	-0.033
5	H	0.209
6	H	0.222
7	H	0.209
8	H	0.222

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	3.527	3.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.466	1.773	0.000
y	1.773	-43.805	0.000
z	0.000	0.000	-35.415

Traceless
	x	y	z
x	2.144	1.773	0.000
y	1.773	-7.364	0.000
z	0.000	0.000	5.220

Polar
3z²-r²	10.441
x²-y²	6.339
xy	1.773
xz	0.000
yz	0.000

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

	x	y	z
x	4.205	-0.848	0.000
y	-0.848	6.619	0.000
z	0.000	0.000	6.253

<r²> (average value of r²) Å²

<r²>	174.069
(<r²>)^1/2	13.194

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

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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