CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-311G*

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 PBEPBEultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-998.572380
Energy at 298.15K	-998.577123
HF Energy	-998.572380
Nuclear repulsion energy	200.361078

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3036	1.08
2	A	3014	2983	27.73
3	A	1431	1416	1.49
4	A	1319	1305	21.22
5	A	1210	1197	2.53
6	A	1031	1021	0.58
7	A	934	924	14.73
8	A	644	637	20.04
9	A	257	255	1.00
10	A	115	114	0.75
11	B	3083	3051	8.62
12	B	3006	2974	4.25
13	B	1426	1411	13.18
14	B	1294	1280	39.13
15	B	1148	1136	3.12
16	B	875	866	27.37
17	B	664	657	30.74
18	B	400	396	8.39

Unscaled Zero Point Vibrational Energy (zpe) 12458.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12329.3 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 PBEPBEultrafine/6-311G*

A	B	C
0.33042	0.07255	0.06317

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.696	0.899
C2	-0.295	-0.696	0.899
Cl3	-0.295	1.711	-0.473
Cl4	0.295	-1.711	-0.473
H5	0.000	1.213	1.824
H6	1.390	0.670	0.833
H7	-0.000	-1.213	1.824
H8	-1.390	-0.670	0.833

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5126	1.8059	2.7709	1.1000	1.0974	2.1423	2.1707
C2	1.5126		2.7709	1.8059	2.1423	2.1707	1.1000	1.0974
Cl3	1.8059	2.7709		3.4727	2.3691	2.3730	3.7304	2.9281
Cl4	2.7709	1.8059	3.4727		3.7304	2.9281	2.3691	2.3730
H5	1.1000	2.1423	2.3691	3.7304		1.7915	2.4265	2.5422
H6	1.0974	2.1707	2.3730	2.9281	1.7915		2.5422	3.0866
H7	2.1423	1.1000	3.7304	2.3691	2.4265	2.5422		1.7915
H8	2.1707	1.0974	2.9281	2.3730	2.5422	3.0866	1.7915

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	112.933	C1	C2	H7	109.149
C1	C2	H8	111.558	C2	C1	Cl3	112.933
C2	C1	H5	109.149	C2	C1	H6	111.558
Cl3	C1	H5	106.695	Cl3	C1	H6	107.107
Cl4	C2	H7	106.695	Cl4	C2	H8	107.107
H5	C1	H6	109.229	H7	C2	H8	109.229

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.503
2	C	-0.503
3	Cl	-0.055
4	Cl	-0.055
5	H	0.271
6	H	0.286
7	H	0.271
8	H	0.286

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	2.886	2.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.205	1.178	0.000
y	1.178	-43.312	0.000
z	0.000	0.000	-35.937

Traceless
	x	y	z
x	1.420	1.178	0.000
y	1.178	-6.241	0.000
z	0.000	0.000	4.821

Polar
3z²-r²	9.643
x²-y²	5.107
xy	1.178
xz	0.000
yz	0.000

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

	x	y	z
x	4.938	-0.622	0.000
y	-0.622	7.412	0.000
z	0.000	0.000	6.871

<r²> (average value of r²) Å²

<r²>	166.881
(<r²>)^1/2	12.918

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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