CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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

Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-999.072997
Energy at 298.15K	-999.077765
HF Energy	-999.072997
Nuclear repulsion energy	199.837420

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3054	0.27
2	A	3085	2994	21.54
3	A	1443	1401	1.02
4	A	1318	1279	16.27
5	A	1211	1175	0.32
6	A	1047	1016	2.03
7	A	940	912	10.81
8	A	647	628	19.01
9	A	260	252	1.08
10	A	108	105	0.91
11	B	3160	3066	2.94
12	B	3077	2986	3.16
13	B	1438	1395	12.61
14	B	1290	1252	40.44
15	B	1141	1108	0.48
16	B	883	857	18.35
17	B	668	648	30.90
18	B	407	395	9.08

Unscaled Zero Point Vibrational Energy (zpe) 12635.1 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 12261.1 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.33134	0.07178	0.06269

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.694	0.897
C2	-0.301	-0.694	0.897
Cl3	-0.301	1.720	-0.471
Cl4	0.301	-1.720	-0.471
H5	0.013	1.212	1.820
H6	1.392	0.662	0.814
H7	-0.013	-1.212	1.820
H8	-1.392	-0.662	0.814

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5132	1.8134	2.7750	1.0970	1.0943	2.1407	2.1709
C2	1.5132		2.7750	1.8134	2.1407	2.1709	1.0970	1.0943
Cl3	1.8134	2.7750		3.4932	2.3682	2.3751	3.7323	2.9184
Cl4	2.7750	1.8134	3.4932		3.7323	2.9184	2.3682	2.3751
H5	1.0970	2.1407	2.3682	3.7323		1.7930	2.4233	2.5488
H6	1.0943	2.1709	2.3751	2.9184	1.7930		2.5488	3.0828
H7	2.1407	1.0970	3.7323	2.3682	2.4233	2.5488		1.7930
H8	2.1709	1.0943	2.9184	2.3751	2.5488	3.0828	1.7930

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	112.755	C1	C2	H7	109.164
C1	C2	H8	111.717	C2	C1	Cl3	112.755
C2	C1	H5	109.164	C2	C1	H6	111.717
Cl3	C1	H5	106.297	Cl3	C1	H6	106.921
Cl4	C2	H7	106.297	Cl4	C2	H8	106.921
H5	C1	H6	109.818	H7	C2	H8	109.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.392
2	C	0.392
3	Cl	-0.055
4	Cl	-0.055
5	H	-0.184
6	H	-0.153
7	H	-0.184
8	H	-0.153

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	2.825	2.825
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.980	1.317	0.000
y	1.317	-43.156	0.000
z	0.000	0.000	-35.749

Traceless
	x	y	z
x	1.473	1.317	0.000
y	1.317	-6.292	0.000
z	0.000	0.000	4.819

Polar
3z²-r²	9.637
x²-y²	5.176
xy	1.317
xz	0.000
yz	0.000

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

	x	y	z
x	6.948	-0.502	0.000
y	-0.502	9.312	0.000
z	0.000	0.000	8.260

<r²> (average value of r²) Å²

<r²>	167.767
(<r²>)^1/2	12.952

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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