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/CEP-121G*

	hartrees
Energy at 0K	-42.689689
Energy at 298.15K	-42.694531
Nuclear repulsion energy	63.327713

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	2972	0.00
2	A_g	1630	1472	0.00
3	A_g	1485	1341	0.00
4	A_g	1132	1023	0.00
5	A_g	832	752	0.00
6	A_g	320	289	0.00
7	A_u	3375	3049	16.00
8	A_u	1250	1129	1.55
9	A_u	831	751	0.77
10	A_u	125	113	9.53
11	B_g	3354	3030	0.00
12	B_g	1407	1271	0.00
13	B_g	1108	1001	0.00
14	B_u	3293	2975	33.90
15	B_u	1627	1469	5.94
16	B_u	1381	1248	73.23
17	B_u	778	703	151.92
18	B_u	232	209	12.66

Unscaled Zero Point Vibrational Energy (zpe) 13724.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12398.5 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/CEP-121G*

A	B	C
0.97239	0.04961	0.04805

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
Cl3	-1.705	1.349	0.000
Cl4	1.705	-1.349	0.000
H5	0.476	1.158	0.884
H6	0.476	1.158	-0.884
H7	-0.476	-1.158	0.884
H8	-0.476	-1.158	-0.884

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5237	1.8035	2.7135	1.0791	1.0791	2.1666	2.1666
C2	1.5237		2.7135	1.8035	2.1666	2.1666	1.0791	1.0791
Cl3	1.8035	2.7135		4.3485	2.3609	2.3609	2.9289	2.9289
Cl4	2.7135	1.8035	4.3485		2.9289	2.9289	2.3609	2.3609
H5	1.0791	2.1666	2.3609	2.9289		1.7675	2.5044	3.0652
H6	1.0791	2.1666	2.3609	2.9289	1.7675		3.0652	2.5044
H7	2.1666	1.0791	2.9289	2.3609	2.5044	3.0652		1.7675
H8	2.1666	1.0791	2.9289	2.3609	3.0652	2.5044	1.7675

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	108.991	C1	C2	H7	111.555
C1	C2	H8	111.555	C2	C1	Cl3	108.991
C2	C1	H5	111.555	C2	C1	H6	111.555
Cl3	C1	H5	107.293	Cl3	C1	H6	107.293
Cl4	C2	H7	107.293	Cl4	C2	H8	107.293
H5	C1	H6	109.963	H7	C2	H8	109.963

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.239
2	C	-0.239
3	Cl	-0.183
4	Cl	-0.183
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211

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	-42.299	5.060	0.000
y	5.060	-39.333	0.000
z	0.000	0.000	-36.404

Traceless
	x	y	z
x	-4.430	5.060	0.000
y	5.060	0.019	0.000
z	0.000	0.000	4.411

Polar
3z²-r²	8.823
x²-y²	-2.966
xy	5.060
xz	0.000
yz	0.000

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

	x	y	z
x	8.332	-1.833	0.000
y	-1.833	6.075	0.000
z	0.000	0.000	4.668

<r²> (average value of r²) Å²

<r²>	104.796
(<r²>)^1/2	10.237

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-42.686312
Energy at 298.15K	-42.691292
HF Energy	-42.686312
Nuclear repulsion energy	64.239837

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3015	2.74
2	A	3273	2957	47.79
3	A	1616	1460	0.03
4	A	1484	1341	37.27
5	A	1342	1212	0.88
6	A	1131	1022	0.52
7	A	1033	933	14.15
8	A	715	646	33.96
9	A	276	249	0.76
10	A	120	109	1.43
11	B	3349	3025	16.57
12	B	3260	2945	6.56
13	B	1606	1451	8.20
14	B	1452	1311	71.79
15	B	1266	1143	1.32
16	B	979	885	18.31
17	B	746	674	45.46
18	B	434	392	10.77

Unscaled Zero Point Vibrational Energy (zpe) 13708.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12384.5 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/CEP-121G*

A	B	C
0.33813	0.07209	0.06317

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.698	0.885
C2	-0.304	-0.698	0.885
Cl3	-0.304	1.716	-0.466
Cl4	0.304	-1.716	-0.466
H5	0.026	1.203	1.801
H6	1.379	0.662	0.803
H7	-0.026	-1.203	1.801
H8	-1.379	-0.662	0.803

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5224	1.7969	2.7660	1.0823	1.0796	2.1359	2.1651
C2	1.5224		2.7660	1.7969	2.1359	2.1651	1.0823	1.0796
Cl3	1.7969	2.7660		3.4846	2.3474	2.3561	3.7061	2.9013
Cl4	2.7660	1.7969	3.4846		3.7061	2.9013	2.3474	2.3561
H5	1.0823	2.1359	2.3474	3.7061		1.7669	2.4067	2.5396
H6	1.0796	2.1651	2.3561	2.9013	1.7669		2.5396	3.0596
H7	2.1359	1.0823	3.7061	2.3474	2.4067	2.5396		1.7669
H8	2.1651	1.0796	2.9013	2.3561	2.5396	3.0596	1.7669

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	112.622	C1	C2	H7	109.005
C1	C2	H8	111.498	C2	C1	Cl3	112.622
C2	C1	H5	109.005	C2	C1	H6	111.498
Cl3	C1	H5	106.586	Cl3	C1	H6	107.347
Cl4	C2	H7	106.586	Cl4	C2	H8	107.347
H5	C1	H6	109.638	H7	C2	H8	109.638

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.241
2	C	-0.241
3	Cl	-0.173
4	Cl	-0.173
5	H	0.202
6	H	0.212
7	H	0.202
8	H	0.212

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	3.201	3.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.301	1.460	0.000
y	1.460	-42.139	0.000
z	0.000	0.000	-34.096

Traceless
	x	y	z
x	1.817	1.460	0.000
y	1.460	-6.941	0.000
z	0.000	0.000	5.124

Polar
3z²-r²	10.249
x²-y²	5.839
xy	1.460
xz	0.000
yz	0.000

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

	x	y	z
x	5.062	-0.620	0.000
y	-0.620	6.926	0.000
z	0.000	0.000	6.626

<r²> (average value of r²) Å²

<r²>	95.223
(<r²>)^1/2	9.758

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

using model chemistry: HF/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: HF/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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