CCCBDB calculation results Page

using model chemistry: TPSSh/aug-cc-pVTZ

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-pVTZ

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-999.131275
Energy at 298.15K	-999.136031
HF Energy	-999.131275
Nuclear repulsion energy	201.436044

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3022	0.35
2	A	3076	2969	22.94
3	A	1476	1425	0.43
4	A	1332	1285	15.29
5	A	1217	1175	0.38
6	A	1042	1005	1.46
7	A	946	913	11.55
8	A	654	631	19.11
9	A	249	240	1.01
10	A	107	103	0.83
11	B	3145	3036	3.82
12	B	3067	2960	2.89
13	B	1474	1423	10.49
14	B	1309	1264	41.07
15	B	1154	1114	0.39
16	B	889	858	17.99
17	B	674	651	29.52
18	B	397	383	8.78

Unscaled Zero Point Vibrational Energy (zpe) 12669.8 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 12228.9 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-pVTZ

A	B	C
0.33169	0.07360	0.06402

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.694	0.899
C2	-0.298	-0.694	0.899
Cl3	-0.298	1.697	-0.472
Cl4	0.298	-1.697	-0.472
H5	0.005	1.214	1.810
H6	1.382	0.666	0.821
H7	-0.005	-1.214	1.810
H8	-1.382	-0.666	0.821

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5099	1.8001	2.7559	1.0899	1.0872	2.1362	2.1626
C2	1.5099		2.7559	1.8001	2.1362	2.1626	1.0899	1.0872
Cl3	1.8001	2.7559		3.4463	2.3524	2.3574	3.7110	2.9041
Cl4	2.7559	1.8001	3.4463		3.7110	2.9041	2.3524	2.3574
H5	1.0899	2.1362	2.3524	3.7110		1.7817	2.4285	2.5371
H6	1.0872	2.1626	2.3574	2.9041	1.7817		2.5371	3.0682
H7	2.1362	1.0899	3.7110	2.3524	2.4285	2.5371		1.7817
H8	2.1626	1.0872	2.9041	2.3574	2.5371	3.0682	1.7817

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	112.439	C1	C2	H7	109.440
C1	C2	H8	111.719	C2	C1	Cl3	112.439
C2	C1	H5	109.440	C2	C1	H6	111.719
Cl3	C1	H5	106.367	Cl3	C1	H6	106.860
Cl4	C2	H7	106.367	Cl4	C2	H8	106.860
H5	C1	H6	109.846	H7	C2	H8	109.846

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	Cl	-0.296
4	Cl	-0.296
5	H	0.116
6	H	0.163
7	H	0.116
8	H	0.163

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	2.782	2.782
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	7.039	-0.456	0.000
y	-0.456	9.337	0.000
z	0.000	0.000	8.293

<r²> (average value of r²) Å²

<r²>	164.649
(<r²>)^1/2	12.832

	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-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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