CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-999.064739
Energy at 298.15K	-999.069448
HF Energy	-999.064739
Nuclear repulsion energy	194.649851

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 wB97X-D/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-999.062549
Energy at 298.15K	-999.067374
HF Energy	-999.062549
Nuclear repulsion energy	201.952586

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3026	1.15
2	A	3110	2973	20.98
3	A	1475	1410	0.84
4	A	1345	1286	16.19
5	A	1246	1192	0.21
6	A	1058	1012	1.68
7	A	960	918	12.06
8	A	679	649	16.75
9	A	259	248	0.92
10	A	108	103	1.07
11	B	3176	3037	3.58
12	B	3103	2967	3.64
13	B	1473	1408	13.44
14	B	1331	1273	34.86
15	B	1171	1119	0.76
16	B	900	861	18.76
17	B	701	670	24.98
18	B	411	393	7.54

Unscaled Zero Point Vibrational Energy (zpe) 12836.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12271.6 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 wB97X-D/cc-pVTZ

A	B	C
0.33786	0.07342	0.06410

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.693	0.888
C2	-0.297	-0.693	0.888
Cl3	-0.297	1.698	-0.467
Cl4	0.297	-1.698	-0.467
H5	0.015	1.203	1.807
H6	1.380	0.657	0.810
H7	-0.015	-1.203	1.807
H8	-1.380	-0.657	0.810

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5089	1.7883	2.7485	1.0879	1.0860	2.1302	2.1544
C2	1.5089		2.7485	1.7883	2.1302	2.1544	1.0879	1.0860
Cl3	1.7883	2.7485		3.4474	2.3479	2.3512	3.6965	2.8892
Cl4	2.7485	1.7883	3.4474		3.6965	2.8892	2.3479	2.3512
H5	1.0879	2.1302	2.3479	3.6965		1.7761	2.4058	2.5290
H6	1.0860	2.1544	2.3512	2.8892	1.7761		2.5290	3.0562
H7	2.1302	1.0879	3.6965	2.3479	2.4058	2.5290		1.7761
H8	2.1544	1.0860	2.8892	2.3512	2.5290	3.0562	1.7761

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	112.660	C1	C2	H7	109.151
C1	C2	H8	111.199	C2	C1	Cl3	112.660
C2	C1	H5	109.151	C2	C1	H6	111.199
Cl3	C1	H5	106.897	Cl3	C1	H6	107.237
Cl4	C2	H7	106.897	Cl4	C2	H8	107.237
H5	C1	H6	109.570	H7	C2	H8	109.570

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.106
3	Cl	-0.144
4	Cl	-0.144
5	H	0.122
6	H	0.127
7	H	0.122
8	H	0.127

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	2.794	2.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.272	1.218	0.000
y	1.218	-42.192	0.000
z	0.000	0.000	-35.165

Traceless
	x	y	z
x	1.407	1.218	0.000
y	1.218	-5.974	0.000
z	0.000	0.000	4.567

Polar
3z²-r²	9.134
x²-y²	4.920
xy	1.218
xz	0.000
yz	0.000

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

	x	y	z
x	5.697	-0.518	0.000
y	-0.518	7.857	0.000
z	0.000	0.000	7.219

<r²> (average value of r²) Å²

<r²>	164.222
(<r²>)^1/2	12.815

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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