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	-43.514597
Energy at 298.15K	-43.519109
Nuclear repulsion energy	61.290525

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	3133	3034	0.00
2	A_g	1497	1450	0.00
3	A_g	1328	1286	0.00
4	A_g	1076	1042	0.00
5	A_g	689	667	0.00
6	A_g	276	267	0.00
7	A_u	3238	3135	20.95
8	A_u	1114	1079	1.72
9	A_u	793	768	8.94
10	A_u	109	105	10.08
11	B_g	3212	3111	0.00
12	B_g	1281	1241	0.00
13	B_g	993	962	0.00
14	B_u	3139	3039	26.06
15	B_u	1493	1446	9.73
16	B_u	1265	1225	39.92
17	B_u	645	624	117.93
18	B_u	198	192	15.91

Unscaled Zero Point Vibrational Energy (zpe) 12738.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12336.2 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/CEP-31G

A	B	C
0.92308	0.04598	0.04456

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	-1.815	1.348	0.000
Cl4	1.815	-1.348	0.000
H5	0.451	1.191	0.905
H6	0.451	1.191	-0.905
H7	-0.451	-1.191	0.905
H8	-0.451	-1.191	-0.905

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5353	1.9058	2.7879	1.0965	1.0965	2.2047	2.2047
C2	1.5353		2.7879	1.9058	2.2047	2.2047	1.0965	1.0965
Cl3	1.9058	2.7879		4.5224	2.4455	2.4455	3.0216	3.0216
Cl4	2.7879	1.9058	4.5224		3.0216	3.0216	2.4455	2.4455
H5	1.0965	2.2047	2.4455	3.0216		1.8101	2.5479	3.1254
H6	1.0965	2.2047	2.4455	3.0216	1.8101		3.1254	2.5479
H7	2.2047	1.0965	3.0216	2.4455	2.5479	3.1254		1.8101
H8	2.2047	1.0965	3.0216	2.4455	3.1254	2.5479	1.8101

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	107.743	C1	C2	H7	112.732
C1	C2	H8	112.732	C2	C1	Cl3	107.743
C2	C1	H5	112.732	C2	C1	H6	112.732
Cl3	C1	H5	105.913	Cl3	C1	H6	105.913
Cl4	C2	H7	105.913	Cl4	C2	H8	105.913
H5	C1	H6	111.264	H7	C2	H8	111.264

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	-0.357
2	C	-0.357
3	Cl	-0.090
4	Cl	-0.090
5	H	0.224
6	H	0.224
7	H	0.224
8	H	0.224

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	-43.822	6.040	0.000
y	6.040	-39.613	0.000
z	0.000	0.000	-36.260

Traceless
	x	y	z
x	-5.885	6.040	0.000
y	6.040	0.427	0.000
z	0.000	0.000	5.458

Polar
3z²-r²	10.915
x²-y²	-4.208
xy	6.040
xz	0.000
yz	0.000

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

	x	y	z
x	9.369	-2.790	0.000
y	-2.790	5.341	0.000
z	0.000	0.000	3.090

<r²> (average value of r²) Å²

<r²>	110.985
(<r²>)^1/2	10.535

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-43.510742
Energy at 298.15K	-43.515403
HF Energy	-43.510742
Nuclear repulsion energy	62.236235

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	3190	3089	2.92
2	A	3110	3012	42.42
3	A	1473	1427	1.92
4	A	1334	1292	19.26
5	A	1205	1167	0.23
6	A	1057	1024	1.05
7	A	946	916	13.82
8	A	605	586	22.89
9	A	251	244	1.49
10	A	100	97	1.62
11	B	3203	3102	17.23
12	B	3098	3000	7.37
13	B	1468	1421	13.70
14	B	1321	1280	48.67
15	B	1138	1102	1.82
16	B	898	870	25.90
17	B	625	605	36.23
18	B	387	375	11.08

Unscaled Zero Point Vibrational Energy (zpe) 12704.4 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12302.9 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
0.31255	0.06726	0.05888

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	0.323	0.696	0.928
C2	-0.323	-0.696	0.928
Cl3	-0.323	1.779	-0.484
Cl4	0.323	-1.779	-0.484
H5	0.056	1.236	1.849
H6	1.412	0.654	0.804
H7	-0.056	-1.236	1.849
H8	-1.412	-0.654	0.804

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5343	1.8927	2.8486	1.1011	1.0970	2.1734	2.2024
C2	1.5343		2.8486	1.8927	2.1734	2.2024	1.1011	1.0970
Cl3	1.8927	2.8486		3.6153	2.4249	2.4361	3.8211	2.9604
Cl4	2.8486	1.8927	3.6153		3.8211	2.9604	2.4249	2.4361
H5	1.1011	2.1734	2.4249	3.8211		1.8087	2.4742	2.6116
H6	1.0970	2.2024	2.4361	2.9604	1.8087		2.6116	3.1134
H7	2.1734	1.1011	3.8211	2.4249	2.4742	2.6116		1.8087
H8	2.2024	1.0970	2.9604	2.4361	2.6116	3.1134	1.8087

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	112.022	C1	C2	H7	110.030
C1	C2	H8	112.588	C2	C1	Cl3	112.022
C2	C1	H5	110.030	C2	C1	H6	112.588
Cl3	C1	H5	105.097	Cl3	C1	H6	106.054
Cl4	C2	H7	105.097	Cl4	C2	H8	106.054
H5	C1	H6	110.741	H7	C2	H8	110.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.356
2	C	-0.356
3	Cl	-0.077
4	Cl	-0.077
5	H	0.203
6	H	0.230
7	H	0.203
8	H	0.230

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	3.641	3.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.102	1.673	0.000
y	1.673	-43.133	0.000
z	0.000	0.000	-33.900

Traceless
	x	y	z
x	2.415	1.673	0.000
y	1.673	-8.133	0.000
z	0.000	0.000	5.718

Polar
3z²-r²	11.435
x²-y²	7.032
xy	1.673
xz	0.000
yz	0.000

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

	x	y	z
x	3.840	-0.985	0.000
y	-0.985	6.448	0.000
z	0.000	0.000	6.281

<r²> (average value of r²) Å²

<r²>	100.211
(<r²>)^1/2	10.011

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-)