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	hartrees
Energy at 0K	-1196.967646
Energy at 298.15K	-1196.971122
HF Energy	-1196.967646
Nuclear repulsion energy	378.424115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3035	7.98
2	A'	3144	3023	6.02
3	A'	1395	1342	33.51
4	A'	1235	1188	4.28
5	A'	1141	1097	94.67
6	A'	1075	1034	39.08
7	A'	802	771	31.04
8	A'	569	547	6.24
9	A'	397	382	14.32
10	A'	342	329	10.40
11	A'	250	240	0.20
12	A"	1340	1289	5.21
13	A"	1220	1173	14.47
14	A"	1123	1079	169.93
15	A"	828	796	129.24
16	A"	396	381	1.25
17	A"	177	170	0.79
18	A"	75	72	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.408	-0.227	0.000
C2	-0.359	1.092	0.000
H3	1.492	-0.063	0.000
H4	-1.443	0.927	0.000
Cl5	-0.007	-1.139	1.465
Cl6	-0.007	-1.139	-1.465
F7	-0.007	1.815	1.093
F8	-0.007	1.815	-1.093

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5259	1.0964	2.1815	1.7747	1.7747	2.3537	2.3537
C2	1.5259		2.1815	1.0964	2.6923	2.6923	1.3576	1.3576
H3	1.0964	2.1815		3.0974	2.3558	2.3558	2.6398	2.6398
H4	2.1815	1.0964	3.0974		2.9122	2.9122	2.0118	2.0118
Cl5	1.7747	2.6923	2.3558	2.9122		2.9301	2.9778	3.9083
Cl6	1.7747	2.6923	2.3558	2.9122	2.9301		3.9083	2.9778
F7	2.3537	1.3576	2.6398	2.0118	2.9778	3.9083		2.1869
F8	2.3537	1.3576	2.6398	2.0118	3.9083	2.9778	2.1869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.536	C1	C2	F7	109.285
C1	C2	F8	109.285	C2	C1	H3	111.536
C2	C1	Cl5	109.080	C2	C1	Cl6	109.080
H3	C1	Cl5	107.934	H3	C1	Cl6	107.934
H4	C2	F7	109.669	H4	C2	F8	109.669
Cl5	C1	Cl6	111.288	F7	C2	F8	107.300

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.612
2	C	1.594
3	H	0.035
4	H	-0.216
5	Cl	0.026
6	Cl	0.026
7	F	-0.426
8	F	-0.426

	x	y	z	Total
	-0.064	-0.343	0.000	0.349
CHELPG
AIM
ESP

	x	y	z
x	6.703	0.078	0.000
y	0.078	8.189	0.000
z	0.000	0.000	9.626

<r²>	242.502
(<r²>)^1/2	15.572

All results from a given calculation for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)