CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-993.986653
Energy at 298.15K	-993.991501
HF Energy	-993.986653
Nuclear repulsion energy	201.943216

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3051	0.10
2	A	3121	2995	11.54
3	A	1516	1455	1.78
4	A	1375	1320	14.02
5	A	1269	1218	0.91
6	A	1049	1007	0.96
7	A	971	932	16.76
8	A	664	638	18.97
9	A	269	258	1.02
10	A	116	111	0.95
11	B	3194	3066	1.07
12	B	3113	2988	2.27
13	B	1522	1461	23.46
14	B	1363	1308	21.28
15	B	1217	1168	1.40
16	B	916	879	24.22
17	B	686	658	23.67
18	B	427	410	8.22

Unscaled Zero Point Vibrational Energy (zpe) 12983.4 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 12461.4 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 PBE1PBE/3-21G*

A	B	C
0.32451	0.07525	0.06503

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.698	0.910
C2	-0.299	-0.698	0.910
Cl3	-0.299	1.675	-0.478
Cl4	0.299	-1.675	-0.478
H5	0.002	1.221	1.824
H6	1.387	0.657	0.842
H7	-0.002	-1.221	1.824
H8	-1.387	-0.657	0.842

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5186	1.7991	2.7491	1.0938	1.0915	2.1471	2.1642
C2	1.5186		2.7491	1.7991	2.1471	2.1642	1.0938	1.0915
Cl3	1.7991	2.7491		3.4025	2.3651	2.3702	3.7113	2.8924
Cl4	2.7491	1.7991	3.4025		3.7113	2.8924	2.3651	2.3702
H5	1.0938	2.1471	2.3651	3.7113		1.7890	2.4429	2.5348
H6	1.0915	2.1642	2.3702	2.8924	1.7890		2.5348	3.0701
H7	2.1471	1.0938	3.7113	2.3651	2.4429	2.5348		1.7890
H8	2.1642	1.0915	2.8924	2.3702	2.5348	3.0701	1.7890

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	111.634	C1	C2	H7	109.475
C1	C2	H8	110.969	C2	C1	Cl3	111.634
C2	C1	H5	109.475	C2	C1	H6	110.969
Cl3	C1	H5	107.148	Cl3	C1	H6	107.631
Cl4	C2	H7	107.148	Cl4	C2	H8	107.631
H5	C1	H6	109.894	H7	C2	H8	109.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.550
2	C	-0.550
3	Cl	-0.025
4	Cl	-0.025
5	H	0.282
6	H	0.292
7	H	0.282
8	H	0.292

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	3.008	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.520	1.260	0.000
y	1.260	-42.468	0.000
z	0.000	0.000	-35.288

Traceless
	x	y	z
x	1.359	1.260	0.000
y	1.260	-6.064	0.000
z	0.000	0.000	4.706

Polar
3z²-r²	9.411
x²-y²	4.949
xy	1.260
xz	0.000
yz	0.000

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

	x	y	z
x	4.397	-0.611	0.000
y	-0.611	6.279	0.000
z	0.000	0.000	6.077

<r²> (average value of r²) Å²

<r²>	162.791
(<r²>)^1/2	12.759

	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: PBE1PBE/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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