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 B1B95/6-311G*

	hartrees
Energy at 0K	-999.124114
Energy at 298.15K	-999.128804
Nuclear repulsion energy	194.841763

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2991	0.00
2	A_g	1498	1436	0.00
3	A_g	1358	1301	0.00
4	A_g	1086	1041	0.00
5	A_g	775	743	0.00
6	A_g	301	288	0.00
7	A_u	3201	3069	7.01
8	A_u	1170	1122	4.47
9	A_u	781	749	4.60
10	A_u	125	120	7.14
11	B_g	3178	3046	0.00
12	B_g	1313	1259	0.00
13	B_g	1025	983	0.00
14	B_u	3128	2999	20.80
15	B_u	1498	1436	7.12
16	B_u	1278	1226	40.07
17	B_u	734	704	107.75
18	B_u	211	202	10.74

Unscaled Zero Point Vibrational Energy (zpe) 12889.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12355.7 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 B1B95/6-311G*

A	B	C
0.98211	0.05020	0.04864

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.586	0.000
C2	-0.473	-0.586	0.000
Cl3	-0.473	2.109	0.000
Cl4	0.473	-2.109	0.000
H5	1.100	0.593	0.888
H6	1.100	0.593	-0.888
H7	-1.100	-0.593	0.888
H8	-1.100	-0.593	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5070	1.7930	2.6949	1.0868	1.0868	2.1575	2.1575
C2	1.5070		2.6949	1.7930	2.1575	2.1575	1.0868	1.0868
Cl3	1.7930	2.6949		4.3224	2.3585	2.3585	2.9119	2.9119
Cl4	2.6949	1.7930	4.3224		2.9119	2.9119	2.3585	2.3585
H5	1.0868	2.1575	2.3585	2.9119		1.7755	2.4996	3.0660
H6	1.0868	2.1575	2.3585	2.9119	1.7755		3.0660	2.4996
H7	2.1575	1.0868	2.9119	2.3585	2.4996	3.0660		1.7755
H8	2.1575	1.0868	2.9119	2.3585	3.0660	2.4996	1.7755

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	109.194	C1	C2	H7	111.542
C1	C2	H8	111.542	C2	C1	Cl3	109.194
C2	C1	H5	111.542	C2	C1	H6	111.542
Cl3	C1	H5	107.423	Cl3	C1	H6	107.423
Cl4	C2	H7	107.423	Cl4	C2	H8	107.423
H5	C1	H6	109.543	H7	C2	H8	109.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.508
2	C	-0.508
3	Cl	-0.072
4	Cl	-0.072
5	H	0.290
6	H	0.290
7	H	0.290
8	H	0.290

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	-37.702	2.060	0.000
y	2.060	-45.913	0.000
z	0.000	0.000	-37.999

Traceless
	x	y	z
x	4.254	2.060	0.000
y	2.060	-8.063	0.000
z	0.000	0.000	3.809

Polar
3z²-r²	7.617
x²-y²	8.211
xy	2.060
xz	0.000
yz	0.000

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

	x	y	z
x	5.519	-1.628	0.000
y	-1.628	9.291	0.000
z	0.000	0.000	4.318

<r²> (average value of r²) Å²

<r²>	200.401
(<r²>)^1/2	14.156

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-999.121987
Energy at 298.15K	-999.126819
HF Energy	-999.121987
Nuclear repulsion energy	202.752006

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3042	1.48
2	A	3117	2988	27.61
3	A	1483	1422	1.11
4	A	1369	1313	22.04
5	A	1256	1204	2.02
6	A	1071	1026	0.47
7	A	971	931	14.31
8	A	679	651	21.53
9	A	260	249	0.90
10	A	115	110	0.82
11	B	3187	3055	7.76
12	B	3109	2980	4.61
13	B	1478	1417	12.28
14	B	1344	1288	38.92
15	B	1190	1141	3.09
16	B	909	871	26.02
17	B	701	672	28.83
18	B	411	394	8.00

Unscaled Zero Point Vibrational Energy (zpe) 12912.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12377.5 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 B1B95/6-311G*

A	B	C
0.33481	0.07479	0.06497

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.693	0.893
C2	-0.293	-0.693	0.893
Cl3	-0.293	1.683	-0.470
Cl4	0.293	-1.683	-0.470
H5	0.001	1.207	1.807
H6	1.377	0.663	0.828
H7	-0.001	-1.207	1.807
H8	-1.377	-0.663	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5043	1.7847	2.7396	1.0886	1.0865	2.1288	2.1526
C2	1.5043		2.7396	1.7847	2.1288	2.1526	1.0886	1.0865
Cl3	1.7847	2.7396		3.4173	2.3454	2.3487	3.6917	2.8928
Cl4	2.7396	1.7847	3.4173		3.6917	2.8928	2.3454	2.3487
H5	1.0886	2.1288	2.3454	3.6917		1.7742	2.4147	2.5219
H6	1.0865	2.1526	2.3487	2.8928	1.7742		2.5219	3.0575
H7	2.1288	1.0886	3.6917	2.3454	2.4147	2.5219		1.7742
H8	2.1526	1.0865	2.8928	2.3487	2.5219	3.0575	1.7742

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	112.525	C1	C2	H7	109.327
C1	C2	H8	111.359	C2	C1	Cl3	112.525
C2	C1	H5	109.327	C2	C1	H6	111.359
Cl3	C1	H5	106.914	Cl3	C1	H6	107.260
Cl4	C2	H7	106.914	Cl4	C2	H8	107.260
H5	C1	H6	109.312	H7	C2	H8	109.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.507
2	C	-0.507
3	Cl	-0.060
4	Cl	-0.060
5	H	0.276
6	H	0.291
7	H	0.276
8	H	0.291

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	2.943	2.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.871	1.207	0.000
y	1.207	-43.031	0.000
z	0.000	0.000	-35.631

Traceless
	x	y	z
x	1.460	1.207	0.000
y	1.207	-6.280	0.000
z	0.000	0.000	4.820

Polar
3z²-r²	9.640
x²-y²	5.160
xy	1.207
xz	0.000
yz	0.000

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

	x	y	z
x	4.783	-0.613	0.000
y	-0.613	6.988	0.000
z	0.000	0.000	6.644

<r²> (average value of r²) Å²

<r²>	162.907
(<r²>)^1/2	12.763

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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