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	hartrees
Energy at 0K	-1197.295046
Energy at 298.15K	-1197.298496
HF Energy	-1197.295046
Nuclear repulsion energy	379.206931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3003	8.34
2	A'	3109	2989	14.36
3	A'	1405	1351	35.44
4	A'	1250	1202	3.35
5	A'	1144	1100	115.82
6	A'	1075	1034	13.14
7	A'	800	769	30.13
8	A'	579	556	7.20
9	A'	396	381	12.12
10	A'	338	325	9.49
11	A'	246	237	0.32
12	A"	1382	1328	10.45
13	A"	1232	1184	17.04
14	A"	1162	1118	140.85
15	A"	819	788	134.49
16	A"	395	379	1.92
17	A"	176	169	0.88
18	A"	71	69	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.228	0.000
C2	-0.360	1.103	0.000
H3	1.480	-0.059	0.000
H4	-1.440	0.934	0.000
Cl5	-0.005	-1.137	1.467
Cl6	-0.005	-1.137	-1.467
F7	-0.005	1.808	1.089
F8	-0.005	1.808	-1.089

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5330	1.0932	2.1760	1.7725	1.7725	2.3441	2.3441
C2	1.5330		2.1760	1.0932	2.7011	2.7011	1.3442	1.3442
H3	1.0932	2.1760		3.0839	2.3495	2.3495	2.6222	2.6222
H4	2.1760	1.0932	3.0839		2.9150	2.9150	2.0014	2.0014
Cl5	1.7725	2.7011	2.3495	2.9150		2.9335	2.9690	3.8989
Cl6	1.7725	2.7011	2.3495	2.9150	2.9335		3.8989	2.9690
F7	2.3441	1.3442	2.6222	2.0014	2.9690	3.8989		2.1772
F8	2.3441	1.3442	2.6222	2.0014	3.8989	2.9690	2.1772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.801	C1	C2	F7	108.941
C1	C2	F8	108.941	C2	C1	H3	110.801
C2	C1	Cl5	109.388	C2	C1	Cl6	109.388
H3	C1	Cl5	107.784	H3	C1	Cl6	107.784
H4	C2	F7	109.973	H4	C2	F8	109.973
Cl5	C1	Cl6	111.685	F7	C2	F8	108.157

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.138
2	C	0.177
3	H	0.218
4	H	0.137
5	Cl	-0.091
6	Cl	-0.091
7	F	-0.106
8	F	-0.106

	x	y	z	Total
	0.027	0.088	0.000	0.092
CHELPG
AIM
ESP

	x	y	z
x	5.472	0.084	0.000
y	0.084	6.903	0.000
z	0.000	0.000	8.407

<r²>	241.148
(<r²>)^1/2	15.529

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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