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 HF/SDD

	hartrees
Energy at 0K	-996.948788
Energy at 298.15K	-996.953521
Nuclear repulsion energy	189.642426

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3341	3009	0.00
2	A_g	1647	1483	0.00
3	A_g	1469	1323	0.00
4	A_g	1162	1047	0.00
5	A_g	746	672	0.00
6	A_g	301	271	0.00
7	A_u	3441	3098	11.45
8	A_u	1239	1115	0.45
9	A_u	867	780	3.94
10	A_u	120	108	13.23
11	B_g	3423	3082	0.00
12	B_g	1414	1273	0.00
13	B_g	1098	989	0.00
14	B_u	3346	3012	22.02
15	B_u	1640	1477	12.49
16	B_u	1396	1257	57.74
17	B_u	683	615	151.94
18	B_u	223	201	16.22

Unscaled Zero Point Vibrational Energy (zpe) 13776.7 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12404.6 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 HF/SDD

A	B	C
0.95772	0.04721	0.04576

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

Geometric Data calculated at HF/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.785	1.339	0.000
Cl4	1.785	-1.339	0.000
H5	0.444	1.171	0.885
H6	0.444	1.171	-0.885
H7	-0.444	-1.171	0.885
H8	-0.444	-1.171	-0.885

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5146	1.8774	2.7535	1.0736	1.0736	2.1679	2.1679
C2	1.5146		2.7535	1.8774	2.1679	2.1679	1.0736	1.0736
Cl3	1.8774	2.7535		4.4630	2.4046	2.4046	2.9804	2.9804
Cl4	2.7535	1.8774	4.4630		2.9804	2.9804	2.4046	2.4046
H5	1.0736	2.1679	2.4046	2.9804		1.7707	2.5051	3.0677
H6	1.0736	2.1679	2.4046	2.9804	1.7707		3.0677	2.5051
H7	2.1679	1.0736	2.9804	2.4046	2.5051	3.0677		1.7707
H8	2.1679	1.0736	2.9804	2.4046	3.0677	2.5051	1.7707

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	108.058	C1	C2	H7	112.672
C1	C2	H8	112.672	C2	C1	Cl3	108.058
C2	C1	H5	112.672	C2	C1	H6	112.672
Cl3	C1	H5	105.907	Cl3	C1	H6	105.907
Cl4	C2	H7	105.907	Cl4	C2	H8	105.907
H5	C1	H6	111.111	H7	C2	H8	111.111

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.367
3	Cl	-0.138
4	Cl	-0.138
5	H	0.253
6	H	0.253
7	H	0.253
8	H	0.253

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	-46.543	6.824	0.000
y	6.824	-41.377	0.000
z	0.000	0.000	-37.709

Traceless
	x	y	z
x	-6.999	6.824	0.000
y	6.824	0.749	0.000
z	0.000	0.000	6.251

Polar
3z²-r²	12.502
x²-y²	-5.165
xy	6.824
xz	0.000
yz	0.000

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

	x	y	z
x	8.412	-2.241	0.000
y	-2.241	4.634	0.000
z	0.000	0.000	3.294

<r²> (average value of r²) Å²

<r²>	211.756
(<r²>)^1/2	14.552

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-996.944895
Energy at 298.15K	-996.949782
HF Energy	-996.944895
Nuclear repulsion energy	197.199083

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3399	3061	1.54
2	A	3321	2990	38.41
3	A	1624	1462	0.78
4	A	1473	1326	25.61
5	A	1336	1203	0.29
6	A	1149	1034	1.58
7	A	1041	937	11.44
8	A	641	577	36.21
9	A	278	250	1.47
10	A	113	102	2.07
11	B	3409	3069	9.98
12	B	3310	2980	6.33
13	B	1622	1460	12.99
14	B	1460	1315	55.91
15	B	1264	1138	0.79
16	B	986	888	19.41
17	B	664	597	48.00
18	B	426	384	14.85

Unscaled Zero Point Vibrational Energy (zpe) 13756.6 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12386.4 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 HF/SDD

A	B	C
0.31977	0.06985	0.06097

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

Geometric Data calculated at HF/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.687	0.920
C2	-0.317	-0.687	0.920
Cl3	-0.317	1.745	-0.479
Cl4	0.317	-1.745	-0.479
H5	0.052	1.219	1.818
H6	1.384	0.649	0.806
H7	-0.052	-1.219	1.818
H8	-1.384	-0.649	0.806

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5131	1.8647	2.8053	1.0770	1.0742	2.1389	2.1659
C2	1.5131		2.8053	1.8647	2.1389	2.1659	1.0770	1.0742
Cl3	1.8647	2.8053		3.5463	2.3854	2.3969	3.7589	2.9186
Cl4	2.8053	1.8647	3.5463		3.7589	2.9186	2.3854	2.3969
H5	1.0770	2.1389	2.3854	3.7589		1.7677	2.4397	2.5643
H6	1.0742	2.1659	2.3969	2.9186	1.7677		2.5643	3.0575
H7	2.1389	1.0770	3.7589	2.3854	2.4397	2.5643		1.7677
H8	2.1659	1.0742	2.9186	2.3969	2.5643	3.0575	1.7677

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	111.884	C1	C2	H7	110.204
C1	C2	H8	112.573	C2	C1	Cl3	111.884
C2	C1	H5	110.204	C2	C1	H6	112.573
Cl3	C1	H5	105.200	Cl3	C1	H6	106.148
Cl4	C2	H7	105.200	Cl4	C2	H8	106.148
H5	C1	H6	110.522	H7	C2	H8	110.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.375
3	Cl	-0.119
4	Cl	-0.119
5	H	0.238
6	H	0.256
7	H	0.238
8	H	0.256

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	3.943	3.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.637	2.021	0.000
y	2.021	-45.108	0.000
z	0.000	0.000	-35.642

Traceless
	x	y	z
x	2.738	2.021	0.000
y	2.021	-8.468	0.000
z	0.000	0.000	5.730

Polar
3z²-r²	11.461
x²-y²	7.471
xy	2.021
xz	0.000
yz	0.000

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

	x	y	z
x	3.834	-0.941	0.000
y	-0.941	5.856	0.000
z	0.000	0.000	5.992

<r²> (average value of r²) Å²

<r²>	171.932
(<r²>)^1/2	13.112

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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