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	hartrees
Energy at 0K	-1197.646323
Energy at 298.15K	-1197.649748
HF Energy	-1197.646323
Nuclear repulsion energy	375.639185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3024	10.16
2	A'	3126	3012	5.79
3	A'	1409	1357	30.48
4	A'	1261	1215	0.87
5	A'	1115	1074	137.60
6	A'	1059	1020	27.09
7	A'	780	751	33.80
8	A'	569	548	7.76
9	A'	396	381	18.26
10	A'	339	327	9.62
11	A'	246	237	0.28
12	A"	1373	1323	6.25
13	A"	1243	1198	16.86
14	A"	1088	1049	174.19
15	A"	781	752	144.76
16	A"	387	373	2.86
17	A"	181	174	1.39
18	A"	72	70	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	-0.224	0.000
C2	-0.359	1.102	0.000
H3	1.482	-0.065	0.000
H4	-1.435	0.943	0.000
Cl5	-0.006	-1.148	1.484
Cl6	-0.006	-1.148	-1.484
F7	-0.006	1.827	1.096
F8	-0.006	1.827	-1.096

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5307	1.0877	2.1797	1.7961	1.7961	2.3618	2.3618
C2	1.5307		2.1797	1.0877	2.7184	2.7184	1.3607	1.3607
H3	1.0877	2.1797		3.0863	2.3640	2.3640	2.6452	2.6452
H4	2.1797	1.0877	3.0863		2.9357	2.9357	2.0059	2.0059
Cl5	1.7961	2.7184	2.3640	2.9357		2.9681	3.0004	3.9381
Cl6	1.7961	2.7184	2.3640	2.9357	2.9681		3.9381	3.0004
F7	2.3618	1.3607	2.6452	2.0059	3.0004	3.9381		2.1920
F8	2.3618	1.3607	2.6452	2.0059	3.9381	3.0004	2.1920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.583	C1	C2	F7	109.403
C1	C2	F8	109.403	C2	C1	H3	111.583
C2	C1	Cl5	109.339	C2	C1	Cl6	109.339
H3	C1	Cl5	107.571	H3	C1	Cl6	107.571
H4	C2	F7	109.520	H4	C2	F8	109.520
Cl5	C1	Cl6	111.434	F7	C2	F8	107.313

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

using model chemistry: B3LYPultrafine/TZVP

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	0.243
3	H	0.216
4	H	0.128
5	Cl	-0.042
6	Cl	-0.042
7	F	-0.183
8	F	-0.183

	x	y	z	Total
	-0.076	-0.397	0.000	0.404
CHELPG
AIM
ESP

	x	y	z
x	5.244	0.164	0.000
y	0.164	6.707	0.000
z	0.000	0.000	8.597

<r²>	246.317
(<r²>)^1/2	15.694

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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