CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/aug-cc-pVDZ

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-999.081496
Energy at 298.15K	-999.086254
HF Energy	-999.081496
Nuclear repulsion energy	200.745615

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3043	0.64
2	A	3081	2981	25.90
3	A	1456	1408	0.46
4	A	1317	1274	16.62
5	A	1208	1168	0.44
6	A	1046	1012	1.98
7	A	941	911	10.46
8	A	654	633	19.74
9	A	253	244	0.99
10	A	107	104	0.86
11	B	3159	3056	4.88
12	B	3073	2972	3.35
13	B	1450	1402	10.27
14	B	1289	1247	41.61
15	B	1139	1102	0.46
16	B	881	852	17.88
17	B	673	651	30.18
18	B	401	388	9.05

Unscaled Zero Point Vibrational Energy (zpe) 12636.3 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12223.1 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 TPSSh/aug-cc-pVDZ

A	B	C
0.32809	0.07331	0.06373

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.695	0.903
C2	-0.301	-0.695	0.903
Cl3	-0.301	1.700	-0.474
Cl4	0.301	-1.700	-0.474
H5	0.003	1.220	1.820
H6	1.391	0.666	0.823
H7	-0.003	-1.220	1.820
H8	-1.391	-0.666	0.823

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5140	1.8082	2.7627	1.0970	1.0942	2.1441	2.1724
C2	1.5140		2.7627	1.8082	2.1441	2.1724	1.0970	1.0942
Cl3	1.8082	2.7627		3.4524	2.3632	2.3694	3.7249	2.9098
Cl4	2.7627	1.8082	3.4524		3.7249	2.9098	2.3632	2.3694
H5	1.0970	2.1441	2.3632	3.7249		1.7968	2.4397	2.5481
H6	1.0942	2.1724	2.3694	2.9098	1.7968		2.5481	3.0846
H7	2.1441	1.0970	3.7249	2.3632	2.4397	2.5481		1.7968
H8	2.1724	1.0942	2.9098	2.3694	2.5481	3.0846	1.7968

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	112.223	C1	C2	H7	109.369
C1	C2	H8	111.787	C2	C1	Cl3	112.223
C2	C1	H5	109.369	C2	C1	H6	111.787
Cl3	C1	H5	106.271	Cl3	C1	H6	106.852
Cl4	C2	H7	106.271	Cl4	C2	H8	106.852
H5	C1	H6	110.173	H7	C2	H8	110.173

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.125
2	C	0.125
3	Cl	-0.078
4	Cl	-0.078
5	H	-0.036
6	H	-0.011
7	H	-0.036
8	H	-0.011

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	2.840	2.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.922	-0.483	0.000
y	-0.483	9.249	0.000
z	0.000	0.000	8.235

<r²> (average value of r²) Å²

<r²>	165.434
(<r²>)^1/2	12.862

	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: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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