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/LANL2DZ

	hartrees
Energy at 0K	-107.442197
Energy at 298.15K	-107.446940
Nuclear repulsion energy	88.551977

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3344	3009	0.00
2	A_g	1648	1483	0.00
3	A_g	1475	1328	0.00
4	A_g	1163	1047	0.00
5	A_g	753	678	0.00
6	A_g	303	272	0.00
7	A_u	3444	3100	12.08
8	A_u	1243	1118	0.12
9	A_u	868	782	3.70
10	A_u	119	107	14.40
11	B_g	3426	3083	0.00
12	B_g	1415	1273	0.00
13	B_g	1104	993	0.00
14	B_u	3348	3013	23.79
15	B_u	1641	1477	12.49
16	B_u	1402	1261	52.03
17	B_u	686	618	153.81
18	B_u	225	203	17.71

Unscaled Zero Point Vibrational Energy (zpe) 13804.2 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12422.4 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/LANL2DZ

A	B	C
0.95834	0.04748	0.04601

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

Geometric Data calculated at HF/LANL2DZ

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	-1.779	1.337	0.000
Cl4	1.779	-1.337	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		1.5150	1.8706	2.7478	1.0735	1.0735	2.1683	2.1683
C2	1.5150		2.7478	1.8706	2.1683	2.1683	1.0735	1.0735
Cl3	1.8706	2.7478		4.4501	2.3984	2.3984	2.9758	2.9758
Cl4	2.7478	1.8706	4.4501		2.9758	2.9758	2.3984	2.3984
H5	1.0735	2.1683	2.3984	2.9758		1.7703	2.5058	3.0680
H6	1.0735	2.1683	2.3984	2.9758	1.7703		3.0680	2.5058
H7	2.1683	1.0735	2.9758	2.3984	2.5058	3.0680		1.7703
H8	2.1683	1.0735	2.9758	2.3984	3.0680	2.5058	1.7703

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	108.047	C1	C2	H7	112.682
C1	C2	H8	112.682	C2	C1	Cl3	108.047
C2	C1	H5	112.682	C2	C1	H6	112.682
Cl3	C1	H5	105.912	Cl3	C1	H6	105.912
Cl4	C2	H7	105.912	Cl4	C2	H8	105.912
H5	C1	H6	111.089	H7	C2	H8	111.089

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.364
3	Cl	-0.136
4	Cl	-0.136
5	H	0.250
6	H	0.250
7	H	0.250
8	H	0.250

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	-45.458	7.183	0.000
y	7.183	-39.991	0.000
z	0.000	0.000	-36.099

Traceless
	x	y	z
x	-7.413	7.183	0.000
y	7.183	0.788	0.000
z	0.000	0.000	6.625

Polar
3z²-r²	13.251
x²-y²	-5.468
xy	7.183
xz	0.000
yz	0.000

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

	x	y	z
x	8.151	-2.191	0.000
y	-2.191	4.254	0.000
z	0.000	0.000	2.980

<r²> (average value of r²) Å²

<r²>	110.916
(<r²>)^1/2	10.532

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-107.438426
Energy at 298.15K	-107.443322
HF Energy	-107.438426
Nuclear repulsion energy	89.535006

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3404	3063	1.77
2	A	3324	2992	39.63
3	A	1625	1462	0.90
4	A	1478	1330	24.18
5	A	1339	1205	0.17
6	A	1151	1036	1.60
7	A	1044	939	11.86
8	A	645	580	38.10
9	A	280	252	1.57
10	A	113	101	2.38
11	B	3413	3071	10.27
12	B	3314	2982	6.41
13	B	1623	1460	12.81
14	B	1466	1319	51.31
15	B	1268	1141	0.57
16	B	992	892	18.64
17	B	667	600	49.72
18	B	428	385	16.30

Unscaled Zero Point Vibrational Energy (zpe) 13785.6 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 12405.7 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/LANL2DZ

A	B	C
0.32278	0.06986	0.06110

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.687	0.914
C2	-0.318	-0.687	0.914
Cl3	-0.318	1.744	-0.476
Cl4	0.318	-1.744	-0.476
H5	0.057	1.217	1.814
H6	1.385	0.648	0.796
H7	-0.057	-1.217	1.814
H8	-1.385	-0.648	0.796

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5131	1.8587	2.8002	1.0768	1.0741	2.1384	2.1662
C2	1.5131		2.8002	1.8587	2.1384	2.1662	1.0768	1.0741
Cl3	1.8587	2.8002		3.5460	2.3796	2.3911	3.7524	2.9115
Cl4	2.8002	1.8587	3.5460		3.7524	2.9115	2.3796	2.3911
H5	1.0768	2.1384	2.3796	3.7524		1.7677	2.4362	2.5672
H6	1.0741	2.1662	2.3911	2.9115	1.7677		2.5672	3.0572
H7	2.1384	1.0768	3.7524	2.3796	2.4362	2.5672		1.7677
H8	2.1662	1.0741	2.9115	2.3911	2.5672	3.0572	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	111.890	C1	C2	H7	110.179
C1	C2	H8	112.604	C2	C1	Cl3	111.890
C2	C1	H5	110.179	C2	C1	H6	112.604
Cl3	C1	H5	105.185	Cl3	C1	H6	106.130
Cl4	C2	H7	105.185	Cl4	C2	H8	106.130
H5	C1	H6	110.539	H7	C2	H8	110.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.371
3	Cl	-0.118
4	Cl	-0.118
5	H	0.235
6	H	0.254
7	H	0.235
8	H	0.254

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	4.080	4.080
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.045	2.138	0.000
y	2.138	-43.889	0.000
z	0.000	0.000	-34.174

Traceless
	x	y	z
x	2.987	2.138	0.000
y	2.138	-8.780	0.000
z	0.000	0.000	5.793

Polar
3z²-r²	11.587
x²-y²	7.845
xy	2.138
xz	0.000
yz	0.000

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

	x	y	z
x	3.556	-0.974	0.000
y	-0.974	5.519	0.000
z	0.000	0.000	5.744

<r²> (average value of r²) Å²

<r²>	103.317
(<r²>)^1/2	10.164

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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