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/CEP-31G*

	hartrees
Energy at 0K	-43.561682
Energy at 298.15K	-43.566265
Nuclear repulsion energy	62.468207

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	3011	0.00
2	A_g	1488	1437	0.00
3	A_g	1334	1288	0.00
4	A_g	1059	1022	0.00
5	A_g	740	715	0.00
6	A_g	289	279	0.00
7	A_u	3204	3094	18.74
8	A_u	1129	1090	2.37
9	A_u	768	742	5.38
10	A_u	116	112	7.50
11	B_g	3179	3070	0.00
12	B_g	1278	1234	0.00
13	B_g	996	961	0.00
14	B_u	3124	3017	28.80
15	B_u	1485	1435	5.66
16	B_u	1250	1207	48.34
17	B_u	697	673	118.29
18	B_u	207	200	11.98

Unscaled Zero Point Vibrational Energy (zpe) 12730.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12293.6 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/CEP-31G*

A	B	C
0.94322	0.04839	0.04687

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	0.000
C2	0.000	-0.768	0.000
Cl3	-1.738	1.352	0.000
Cl4	1.738	-1.352	0.000
H5	0.478	1.175	0.901
H6	0.478	1.175	-0.901
H7	-0.478	-1.175	0.901
H8	-0.478	-1.175	-0.901

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5356	1.8335	2.7411	1.0979	1.0979	2.1939	2.1939
C2	1.5356		2.7411	1.8335	2.1939	2.1939	1.0979	1.0979
Cl3	1.8335	2.7411		4.4037	2.3989	2.3989	2.9633	2.9633
Cl4	2.7411	1.8335	4.4037		2.9633	2.9633	2.3989	2.3989
H5	1.0979	2.1939	2.3989	2.9633		1.8010	2.5368	3.1111
H6	1.0979	2.1939	2.3989	2.9633	1.8010		3.1111	2.5368
H7	2.1939	1.0979	2.9633	2.3989	2.5368	3.1111		1.8010
H8	2.1939	1.0979	2.9633	2.3989	3.1111	2.5368	1.8010

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	108.576	C1	C2	H7	111.753
C1	C2	H8	111.753	C2	C1	Cl3	108.576
C2	C1	H5	111.753	C2	C1	H6	111.753
Cl3	C1	H5	107.158	Cl3	C1	H6	107.158
Cl4	C2	H7	107.158	Cl4	C2	H8	107.158
H5	C1	H6	110.213	H7	C2	H8	110.213

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.265
2	C	-0.265
3	Cl	-0.151
4	Cl	-0.151
5	H	0.208
6	H	0.208
7	H	0.208
8	H	0.208

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	-41.243	4.693	0.000
y	4.693	-38.942	0.000
z	0.000	0.000	-36.037

Traceless
	x	y	z
x	-3.754	4.693	0.000
y	4.693	-0.301	0.000
z	0.000	0.000	4.055

Polar
3z²-r²	8.110
x²-y²	-2.302
xy	4.693
xz	0.000
yz	0.000

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

	x	y	z
x	8.804	-2.318	0.000
y	-2.318	6.035	0.000
z	0.000	0.000	3.951

<r²> (average value of r²) Å²

<r²>	106.466
(<r²>)^1/2	10.318

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-43.558274
Energy at 298.15K	-43.562991
HF Energy	-43.558274
Nuclear repulsion energy	63.382929

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3052	2.44
2	A	3097	2991	46.65
3	A	1471	1420	0.51
4	A	1336	1291	24.41
5	A	1216	1175	0.74
6	A	1040	1005	0.35
7	A	940	908	14.72
8	A	648	626	22.28
9	A	251	243	0.95
10	A	108	105	1.09
11	B	3174	3065	19.25
12	B	3088	2982	5.88
13	B	1461	1411	9.84
14	B	1312	1267	56.62
15	B	1147	1107	1.80
16	B	888	857	24.18
17	B	671	648	32.20
18	B	396	382	8.48

Unscaled Zero Point Vibrational Energy (zpe) 12701.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12265.9 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/CEP-31G*

A	B	C
0.32689	0.07062	0.06173

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.704	0.902
C2	-0.306	-0.704	0.902
Cl3	-0.306	1.734	-0.474
Cl4	0.306	-1.734	-0.474
H5	0.018	1.222	1.831
H6	1.401	0.669	0.820
H7	-0.018	-1.222	1.831
H8	-1.401	-0.669	0.820

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5348	1.8242	2.7990	1.1019	1.0984	2.1624	2.1915
C2	1.5348		2.7990	1.8242	2.1624	2.1915	1.1019	1.0984
Cl3	1.8242	2.7990		3.5207	2.3829	2.3918	3.7590	2.9403
Cl4	2.7990	1.8242	3.5207		3.7590	2.9403	2.3829	2.3918
H5	1.1019	2.1624	2.3829	3.7590		1.8000	2.4442	2.5705
H6	1.0984	2.1915	2.3918	2.9403	1.8000		2.5705	3.1042
H7	2.1624	1.1019	3.7590	2.3829	2.4442	2.5705		1.8000
H8	2.1915	1.0984	2.9403	2.3918	2.5705	3.1042	1.8000

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	112.590	C1	C2	H7	109.089
C1	C2	H8	111.587	C2	C1	Cl3	112.590
C2	C1	H5	109.089	C2	C1	H6	111.587
Cl3	C1	H5	106.419	Cl3	C1	H6	107.217
Cl4	C2	H7	106.419	Cl4	C2	H8	107.217
H5	C1	H6	109.785	H7	C2	H8	109.785

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.261
2	C	-0.261
3	Cl	-0.141
4	Cl	-0.141
5	H	0.188
6	H	0.213
7	H	0.188
8	H	0.213

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	3.038	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.859	1.147	0.000
y	1.147	-41.549	0.000
z	0.000	0.000	-33.549

Traceless
	x	y	z
x	1.690	1.147	0.000
y	1.147	-6.845	0.000
z	0.000	0.000	5.155

Polar
3z²-r²	10.311
x²-y²	5.690
xy	1.147
xz	0.000
yz	0.000

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

	x	y	z
x	4.529	-0.700	0.000
y	-0.700	6.828	0.000
z	0.000	0.000	6.506

<r²> (average value of r²) Å²

<r²>	96.701
(<r²>)^1/2	9.834

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

using model chemistry: B3LYP/CEP-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/CEP-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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