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 CF₂ClCFCl₂ (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-1753.653456
Energy at 298.15K
HF Energy	-1752.458322
Nuclear repulsion energy	703.134413

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.05287	0.03670	0.02995

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.223	0.268
C2	-0.716	-0.510	-0.204
F3	0.463	0.280	1.628
Cl4	1.939	-0.875	-0.085
Cl5	0.782	1.721	-0.386
Cl6	-2.169	0.383	0.191
F7	-0.655	-0.701	-1.528
F8	-0.767	-1.710	0.386

Atom - Atom Distances (Å)

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5694	1.3676	1.7756	1.6458	2.7635	2.3720	2.3636
C2	1.5694		2.3178	2.6830	2.6934	1.7502	1.3392	1.3382
F3	1.3676	2.3178		2.5395	2.4968	3.0004	3.4894	2.6484
Cl4	1.7756	2.6830	2.5395		2.8579	4.3051	2.9740	2.8707
Cl5	1.6458	2.6934	2.4968	2.8579		3.2912	3.0389	3.8424
Cl6	2.7635	1.7502	3.0004	4.3051	3.2912		2.5339	2.5264
F7	2.3720	1.3392	3.4894	2.9740	3.0389	2.5339		2.1671
F8	2.3636	1.3382	2.6484	2.8707	3.8424	2.5264	2.1671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl6	112.599		C1	C2	F7	109.023
C1	C2	F8	108.502		C2	C1	F3	104.006
C2	C1	Cl4	106.501		C2	C1	Cl5	113.780
F3	C1	Cl4	107.078		F3	C1	Cl5	111.571
Cl4	C1	Cl5	113.244		Cl6	C2	F7	109.488
Cl6	C2	F8	109.045		F7	C2	F8	108.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-1753.653456
Energy at 298.15K
HF Energy	-1752.458302
Nuclear repulsion energy	703.130508

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.05287	0.03670	0.02995

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.150	0.296
C2	-0.742	-0.509	-0.207
F3	0.484	0.224	1.636
Cl4	1.931	-0.917	-0.115
Cl5	0.851	1.763	-0.362
Cl6	-2.182	0.439	0.168
F7	-0.676	-0.722	-1.525
F8	-0.836	-1.690	0.414

Atom - Atom Distances (Å)

	C1	C2	F3	Cl4	Cl5	Cl6	F7	F8
C1		1.5628	1.3459	1.7675	1.7624	2.7832	2.3787	2.3261
C2	1.5628		2.3320	2.7053	2.7794	1.7648	1.3364	1.3371
F3	1.3459	2.3320		2.5422	2.5484	3.0516	3.4973	2.6265
Cl4	1.7675	2.7053	2.5422		2.8992	4.3402	2.9699	2.9211
Cl5	1.7624	2.7794	2.5484	2.8992		3.3520	3.1393	3.9202
Cl6	2.7832	1.7648	3.0516	4.3402	3.3520		2.5456	2.5310
F7	2.3787	1.3364	3.4973	2.9699	3.1393	2.5456		2.1731
F8	2.3261	1.3371	2.6265	2.9211	3.9202	2.5310	2.1731

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl6	113.383		C1	C2	F7	110.019
C1	C2	F8	106.405		C2	C1	F3	106.347
C2	C1	Cl4	108.491		C2	C1	Cl5	113.270
F3	C1	Cl4	108.722		F3	C1	Cl5	109.413
Cl4	C1	Cl5	110.435		Cl6	C2	F7	109.566
Cl6	C2	F8	108.575		F7	C2	F8	108.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability