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-121G

	hartrees
Energy at 0K	-43.520741
Energy at 298.15K	-43.525294
Nuclear repulsion energy	61.505648

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	3011	0.00
2	A_g	1499	1461	0.00
3	A_g	1335	1301	0.00
4	A_g	1073	1045	0.00
5	A_g	690	672	0.00
6	A_g	277	270	0.00
7	A_u	3194	3113	12.59
8	A_u	1127	1098	2.54
9	A_u	789	769	3.40
10	A_u	111	108	9.80
11	B_g	3169	3088	0.00
12	B_g	1293	1260	0.00
13	B_g	1000	975	0.00
14	B_u	3094	3015	19.08
15	B_u	1501	1463	9.10
16	B_u	1266	1234	41.29
17	B_u	647	631	118.58
18	B_u	198	193	15.53

Unscaled Zero Point Vibrational Energy (zpe) 12676.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12352.9 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-121G

A	B	C
0.93538	0.04616	0.04476

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
Cl3	-1.809	1.349	0.000
Cl4	1.809	-1.349	0.000
H5	0.450	1.183	0.900
H6	0.450	1.183	-0.900
H7	-0.450	-1.183	0.900
H8	-0.450	-1.183	-0.900

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5268	1.9015	2.7815	1.0901	1.0901	2.1912	2.1912
C2	1.5268		2.7815	1.9015	2.1912	2.1912	1.0901	1.0901
Cl3	1.9015	2.7815		4.5137	2.4375	2.4375	3.0115	3.0115
Cl4	2.7815	1.9015	4.5137		3.0115	3.0115	2.4375	2.4375
H5	1.0901	2.1912	2.4375	3.0115		1.7992	2.5320	3.1061
H6	1.0901	2.1912	2.4375	3.0115	1.7992		3.1061	2.5320
H7	2.1912	1.0901	3.0115	2.4375	2.5320	3.1061		1.7992
H8	2.1912	1.0901	3.0115	2.4375	3.1061	2.5320	1.7992

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	107.951	C1	C2	H7	112.648
C1	C2	H8	112.648	C2	C1	Cl3	107.951
C2	C1	H5	112.648	C2	C1	H6	112.648
Cl3	C1	H5	105.922	Cl3	C1	H6	105.922
Cl4	C2	H7	105.922	Cl4	C2	H8	105.922
H5	C1	H6	111.230	H7	C2	H8	111.230

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.419
2	C	-0.419
3	Cl	-0.023
4	Cl	-0.023
5	H	0.221
6	H	0.221
7	H	0.221
8	H	0.221

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	-43.722	5.584	0.000
y	5.584	-39.378	0.000
z	0.000	0.000	-36.518

Traceless
	x	y	z
x	-5.774	5.584	0.000
y	5.584	0.741	0.000
z	0.000	0.000	5.033

Polar
3z²-r²	10.065
x²-y²	-4.344
xy	5.584
xz	0.000
yz	0.000

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

	x	y	z
x	9.498	-2.590	0.000
y	-2.590	6.139	0.000
z	0.000	0.000	4.163

<r²> (average value of r²) Å²

<r²>	110.520
(<r²>)^1/2	10.513

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-43.517003
Energy at 298.15K	-43.521704
HF Energy	-43.517003
Nuclear repulsion energy	62.472885

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3065	1.79
2	A	3066	2988	27.95
3	A	1477	1439	1.58
4	A	1342	1308	21.82
5	A	1215	1184	0.78
6	A	1056	1029	1.83
7	A	947	923	10.74
8	A	606	590	23.52
9	A	251	244	1.22
10	A	102	100	1.41
11	B	3159	3078	10.49
12	B	3053	2975	5.08
13	B	1473	1436	13.96
14	B	1326	1292	48.28
15	B	1151	1121	1.89
16	B	892	869	20.59
17	B	626	610	34.80
18	B	387	377	12.60

Unscaled Zero Point Vibrational Energy (zpe) 12636.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12314.3 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 B3LYP/CEP-121G

A	B	C
0.31278	0.06795	0.05932

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.693	0.930
C2	-0.318	-0.693	0.930
Cl3	-0.318	1.770	-0.485
Cl4	0.318	-1.770	-0.485
H5	0.045	1.230	1.844
H6	1.402	0.655	0.816
H7	-0.045	-1.230	1.844
H8	-1.402	-0.655	0.816

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5253	1.8886	2.8408	1.0946	1.0909	2.1604	2.1887
C2	1.5253		2.8408	1.8886	2.1604	2.1887	1.0946	1.0909
Cl3	1.8886	2.8408		3.5972	2.4179	2.4279	3.8081	2.9580
Cl4	2.8408	1.8886	3.5972		3.8081	2.9580	2.4179	2.4279
H5	1.0946	2.1604	2.4179	3.8081		1.7971	2.4626	2.5899
H6	1.0909	2.1887	2.4279	2.9580	1.7971		2.5899	3.0955
H7	2.1604	1.0946	3.8081	2.4179	2.4626	2.5899		1.7971
H8	2.1887	1.0909	2.9580	2.4279	2.5899	3.0955	1.7971

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	112.203	C1	C2	H7	110.010
C1	C2	H8	112.508	C2	C1	Cl3	112.203
C2	C1	H5	110.010	C2	C1	H6	112.508
Cl3	C1	H5	105.160	Cl3	C1	H6	106.033
Cl4	C2	H7	105.160	Cl4	C2	H8	106.033
H5	C1	H6	110.627	H7	C2	H8	110.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	-0.417
3	Cl	-0.015
4	Cl	-0.015
5	H	0.208
6	H	0.224
7	H	0.208
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	3.490	3.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.414	1.718	0.000
y	1.718	-42.788	0.000
z	0.000	0.000	-34.203

Traceless
	x	y	z
x	2.082	1.718	0.000
y	1.718	-7.479	0.000
z	0.000	0.000	5.397

Polar
3z²-r²	10.795
x²-y²	6.374
xy	1.718
xz	0.000
yz	0.000

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

	x	y	z
x	4.731	-0.828	0.000
y	-0.828	7.211	0.000
z	0.000	0.000	6.873

<r²> (average value of r²) Å²

<r²>	99.719
(<r²>)^1/2	9.986

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

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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