CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-998.635069
Energy at 298.15K	-998.639903
HF Energy	-998.635069
Nuclear repulsion energy	202.069044

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3046	0.48
2	A	3105	2985	19.62
3	A	1443	1387	1.65
4	A	1330	1279	19.84
5	A	1223	1176	0.90
6	A	1064	1023	2.21
7	A	955	919	12.01
8	A	685	659	18.90
9	A	263	253	0.89
10	A	116	112	0.83
11	B	3180	3058	2.90
12	B	3096	2977	3.30
13	B	1437	1382	12.16
14	B	1296	1246	36.40
15	B	1151	1107	0.73
16	B	892	857	21.45
17	B	705	678	25.14
18	B	414	398	8.19

Unscaled Zero Point Vibrational Energy (zpe) 12761.4 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12270.1 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 PBE1PBE/cc-pVDZ

A	B	C
0.33369	0.07422	0.06452

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	0.695	0.893
C2	-0.292	-0.695	0.893
Cl3	-0.292	1.690	-0.471
Cl4	0.292	-1.690	-0.471
H5	-0.004	1.213	1.817
H6	1.388	0.667	0.831
H7	0.004	-1.213	1.817
H8	-1.388	-0.667	0.831

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5077	1.7873	2.7476	1.1000	1.0980	2.1390	2.1642
C2	1.5077		2.7476	1.7873	2.1390	2.1642	1.1000	1.0980
Cl3	1.7873	2.7476		3.4302	2.3553	2.3594	3.7083	2.9074
Cl4	2.7476	1.7873	3.4302		3.7083	2.9074	2.3553	2.3594
H5	1.1000	2.1390	2.3553	3.7083		1.7916	2.4257	2.5342
H6	1.0980	2.1642	2.3594	2.9074	1.7916		2.5342	3.0806
H7	2.1390	1.1000	3.7083	2.3553	2.4257	2.5342		1.7916
H8	2.1642	1.0980	2.9074	2.3594	2.5342	3.0806	1.7916

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	112.723	C1	C2	H7	109.232
C1	C2	H8	111.343	C2	C1	Cl3	112.723
C2	C1	H5	109.232	C2	C1	H6	111.343
Cl3	C1	H5	106.900	Cl3	C1	H6	107.293
Cl4	C2	H7	106.900	Cl4	C2	H8	107.293
H5	C1	H6	109.200	H7	C2	H8	109.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.092
3	Cl	-0.115
4	Cl	-0.115
5	H	0.099
6	H	0.107
7	H	0.099
8	H	0.107

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	2.748	2.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.139	1.102	0.000
y	1.102	-41.790	0.000
z	0.000	0.000	-35.046

Traceless
	x	y	z
x	1.279	1.102	0.000
y	1.102	-5.698	0.000
z	0.000	0.000	4.419

Polar
3z²-r²	8.838
x²-y²	4.651
xy	1.102
xz	0.000
yz	0.000

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

	x	y	z
x	4.769	-0.529	0.000
y	-0.529	6.765	0.000
z	0.000	0.000	6.438

<r²> (average value of r²) Å²

<r²>	163.363
(<r²>)^1/2	12.781

	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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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