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/TZVP

	hartrees
Energy at 0K	-997.107085
Energy at 298.15K	-997.111935
HF Energy	-997.107085
Nuclear repulsion energy	194.227593

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	2969	0.00
2	A_g	1622	1474	0.00
3	A_g	1475	1341	0.00
4	A_g	1132	1028	0.00
5	A_g	823	748	0.00
6	A_g	320	290	0.00
7	A_u	3349	3043	5.83
8	A_u	1246	1132	1.21
9	A_u	837	761	1.30
10	A_u	126	114	9.50
11	B_g	3326	3022	0.00
12	B_g	1407	1279	0.00
13	B_g	1100	1000	0.00
14	B_u	3274	2974	21.66
15	B_u	1619	1471	6.82
16	B_u	1379	1253	65.17
17	B_u	766	696	145.34
18	B_u	233	212	11.88

Unscaled Zero Point Vibrational Energy (zpe) 13650.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12402.6 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/TZVP

A	B	C
0.98496	0.04972	0.04818

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

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.475	0.587	0.000
C2	-0.475	-0.587	0.000
Cl3	-0.475	2.119	0.000
Cl4	0.475	-2.119	0.000
H5	1.093	0.598	0.882
H6	1.093	0.598	-0.882
H7	-1.093	-0.598	0.882
H8	-1.093	-0.598	-0.882

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5113	1.8028	2.7067	1.0763	1.0763	2.1542	2.1542
C2	1.5113		2.7067	1.8028	2.1542	2.1542	1.0763	1.0763
Cl3	1.8028	2.7067		4.3438	2.3561	2.3561	2.9223	2.9223
Cl4	2.7067	1.8028	4.3438		2.9223	2.9223	2.3561	2.3561
H5	1.0763	2.1542	2.3561	2.9223		1.7631	2.4910	3.0518
H6	1.0763	2.1542	2.3561	2.9223	1.7631		3.0518	2.4910
H7	2.1542	1.0763	2.9223	2.3561	2.4910	3.0518		1.7631
H8	2.1542	1.0763	2.9223	2.3561	3.0518	2.4910	1.7631

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	109.199	C1	C2	H7	111.606
C1	C2	H8	111.606	C2	C1	Cl3	109.199
C2	C1	H5	111.606	C2	C1	H6	111.606
Cl3	C1	H5	107.125	Cl3	C1	H6	107.125
Cl4	C2	H7	107.125	Cl4	C2	H8	107.125
H5	C1	H6	109.975	H7	C2	H8	109.975

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	C	-0.048
3	Cl	-0.195
4	Cl	-0.195
5	H	0.121
6	H	0.121
7	H	0.121
8	H	0.121

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	-37.522	2.523	0.000
y	2.523	-46.873	0.000
z	0.000	0.000	-37.762

Traceless
	x	y	z
x	4.795	2.523	0.000
y	2.523	-9.231	0.000
z	0.000	0.000	4.436

Polar
3z²-r²	8.872
x²-y²	9.351
xy	2.523
xz	0.000
yz	0.000

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

	x	y	z
x	5.581	-1.518	0.000
y	-1.518	8.751	0.000
z	0.000	0.000	4.703

<r²> (average value of r²) Å²

<r²>	201.984
(<r²>)^1/2	14.212

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-997.103904
Energy at 298.15K	-997.108895
HF Energy	-997.103904
Nuclear repulsion energy	201.381241

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3008	1.15
2	A	3254	2956	31.82
3	A	1605	1459	0.28
4	A	1475	1341	31.20
5	A	1339	1217	0.82
6	A	1128	1025	0.65
7	A	1030	936	14.01
8	A	706	641	33.57
9	A	280	254	0.94
10	A	121	110	1.44
11	B	3323	3019	7.43
12	B	3242	2946	4.16
13	B	1599	1452	9.60
14	B	1447	1315	65.08
15	B	1264	1148	0.99
16	B	976	887	18.95
17	B	734	667	43.42
18	B	438	398	10.72

Unscaled Zero Point Vibrational Energy (zpe) 13635.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12389.1 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/TZVP

A	B	C
0.33966	0.07240	0.06341

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

Geometric Data calculated at HF/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.692	0.884
C2	-0.301	-0.692	0.884
Cl3	-0.301	1.713	-0.465
Cl4	0.301	-1.713	-0.465
H5	0.024	1.197	1.797
H6	1.374	0.657	0.801
H7	-0.024	-1.197	1.797
H8	-1.374	-0.657	0.801

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5095	1.7962	2.7578	1.0793	1.0769	2.1234	2.1525
C2	1.5095		2.7578	1.7962	2.1234	2.1525	1.0793	1.0769
Cl3	1.7962	2.7578		3.4788	2.3426	2.3510	3.6965	2.8932
Cl4	2.7578	1.7962	3.4788		3.6965	2.8932	2.3426	2.3510
H5	1.0793	2.1234	2.3426	3.6965		1.7625	2.3954	2.5268
H6	1.0769	2.1525	2.3510	2.8932	1.7625		2.5268	3.0462
H7	2.1234	1.0793	3.6965	2.3426	2.3954	2.5268		1.7625
H8	2.1525	1.0769	2.8932	2.3510	2.5268	3.0462	1.7625

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	112.790	C1	C2	H7	109.084
C1	C2	H8	111.566	C2	C1	Cl3	112.790
C2	C1	H5	109.084	C2	C1	H6	111.566
Cl3	C1	H5	106.429	Cl3	C1	H6	107.160
Cl4	C2	H7	106.429	Cl4	C2	H8	107.160
H5	C1	H6	109.652	H7	C2	H8	109.652

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.053
2	C	-0.053
3	Cl	-0.182
4	Cl	-0.182
5	H	0.113
6	H	0.122
7	H	0.113
8	H	0.122

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	3.188	3.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.657	1.484	0.000
y	1.484	-43.474	0.000
z	0.000	0.000	-35.523

Traceless
	x	y	z
x	1.841	1.484	0.000
y	1.484	-6.884	0.000
z	0.000	0.000	5.043

Polar
3z²-r²	10.085
x²-y²	5.817
xy	1.484
xz	0.000
yz	0.000

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

	x	y	z
x	5.049	-0.628	0.000
y	-0.628	6.918	0.000
z	0.000	0.000	6.627

<r²> (average value of r²) Å²

<r²>	165.975
(<r²>)^1/2	12.883

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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