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/Def2TZVPP

	hartrees
Energy at 0K	-997.122264
Energy at 298.15K	-997.127112
HF Energy	-997.122264
Nuclear repulsion energy	195.114235

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	2948	0.00
2	A_g	1619	1468	0.00
3	A_g	1466	1329	0.00
4	A_g	1129	1023	0.00
5	A_g	826	749	0.00
6	A_g	322	292	0.00
7	A_u	3330	3018	5.81
8	A_u	1243	1126	1.01
9	A_u	833	755	1.70
10	A_u	126	114	8.21
11	B_g	3306	2996	0.00
12	B_g	1405	1274	0.00
13	B_g	1099	996	0.00
14	B_u	3259	2954	22.49
15	B_u	1618	1467	8.35
16	B_u	1371	1242	49.85
17	B_u	770	698	133.99
18	B_u	235	213	9.97

Unscaled Zero Point Vibrational Energy (zpe) 13603.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12330.1 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/Def2TZVPP

A	B	C
0.98971	0.05021	0.04865

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.471	0.592	0.000
C2	-0.471	-0.592	0.000
Cl3	-0.471	2.107	0.000
Cl4	0.471	-2.107	0.000
H5	1.093	0.599	0.878
H6	1.093	0.599	-0.878
H7	-1.093	-0.599	0.878
H8	-1.093	-0.599	-0.878

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5130	1.7848	2.6991	1.0756	1.0756	2.1530	2.1530
C2	1.5130		2.6991	1.7848	2.1530	2.1530	1.0756	1.0756
Cl3	1.7848	2.6991		4.3188	2.3432	2.3432	2.9126	2.9126
Cl4	2.6991	1.7848	4.3188		2.9126	2.9126	2.3432	2.3432
H5	1.0756	2.1530	2.3432	2.9126		1.7559	2.4924	3.0488
H6	1.0756	2.1530	2.3432	2.9126	1.7559		3.0488	2.4924
H7	2.1530	1.0756	2.9126	2.3432	2.4924	3.0488		1.7559
H8	2.1530	1.0756	2.9126	2.3432	3.0488	2.4924	1.7559

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	109.587	C1	C2	H7	111.432
C1	C2	H8	111.432	C2	C1	Cl3	109.587
C2	C1	H5	111.432	C2	C1	H6	111.432
Cl3	C1	H5	107.400	Cl3	C1	H6	107.400
Cl4	C2	H7	107.400	Cl4	C2	H8	107.400
H5	C1	H6	109.425	H7	C2	H8	109.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	Cl	-0.181
4	Cl	-0.181
5	H	0.087
6	H	0.087
7	H	0.087
8	H	0.087

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	-37.451	2.293	0.000
y	2.293	-45.992	0.000
z	0.000	0.000	-37.676

Traceless
	x	y	z
x	4.383	2.293	0.000
y	2.293	-8.428	0.000
z	0.000	0.000	4.045

Polar
3z²-r²	8.091
x²-y²	8.540
xy	2.293
xz	0.000
yz	0.000

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

	x	y	z
x	6.201	-1.340	0.000
y	-1.340	9.287	0.000
z	0.000	0.000	5.349

<r²> (average value of r²) Å²

<r²>	200.120
(<r²>)^1/2	14.146

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-997.119329
Energy at 298.15K	-997.124318
HF Energy	-997.119329
Nuclear repulsion energy	202.365802

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	2985	1.28
2	A	3241	2937	32.91
3	A	1604	1454	0.21
4	A	1467	1330	24.20
5	A	1337	1212	0.33
6	A	1125	1020	0.77
7	A	1030	934	14.60
8	A	708	642	28.36
9	A	279	253	0.99
10	A	122	110	1.19
11	B	3306	2997	8.04
12	B	3229	2927	4.09
13	B	1600	1450	10.35
14	B	1441	1306	51.79
15	B	1262	1144	0.51
16	B	976	884	17.83
17	B	737	668	39.32
18	B	439	398	9.75

Unscaled Zero Point Vibrational Energy (zpe) 13597.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 12324.9 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 HF/Def2TZVPP

A	B	C
0.34240	0.07325	0.06412

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.693	0.881
C2	-0.298	-0.693	0.881
Cl3	-0.298	1.699	-0.464
Cl4	0.298	-1.699	-0.464
H5	0.018	1.199	1.792
H6	1.371	0.660	0.803
H7	-0.018	-1.199	1.792
H8	-1.371	-0.660	0.803

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5096	1.7822	2.7447	1.0788	1.0765	2.1235	2.1505
C2	1.5096		2.7447	1.7822	2.1235	2.1505	1.0788	1.0765
Cl3	1.7822	2.7447		3.4506	2.3324	2.3398	3.6831	2.8848
Cl4	2.7447	1.7822	3.4506		3.6831	2.8848	2.3324	2.3398
H5	1.0788	2.1235	2.3324	3.6831		1.7606	2.3973	2.5222
H6	1.0765	2.1505	2.3398	2.8848	1.7606		2.5222	3.0437
H7	2.1235	1.0788	3.6831	2.3324	2.3973	2.5222		1.7606
H8	2.1505	1.0765	2.8848	2.3398	2.5222	3.0437	1.7606

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	112.717	C1	C2	H7	109.115
C1	C2	H8	111.425	C2	C1	Cl3	112.717
C2	C1	H5	109.115	C2	C1	H6	111.425
Cl3	C1	H5	106.617	Cl3	C1	H6	107.273
Cl4	C2	H7	106.617	Cl4	C2	H8	107.273
H5	C1	H6	109.546	H7	C2	H8	109.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	Cl	-0.169
4	Cl	-0.169
5	H	0.081
6	H	0.084
7	H	0.081
8	H	0.084

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	2.957	2.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.591	1.354	0.000
y	1.354	-42.977	0.000
z	0.000	0.000	-35.505

Traceless
	x	y	z
x	1.651	1.354	0.000
y	1.354	-6.429	0.000
z	0.000	0.000	4.779

Polar
3z²-r²	9.557
x²-y²	5.387
xy	1.354
xz	0.000
yz	0.000

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

	x	y	z
x	5.684	-0.540	0.000
y	-0.540	7.626	0.000
z	0.000	0.000	7.091

<r²> (average value of r²) Å²

<r²>	164.376
(<r²>)^1/2	12.821

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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