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	hartrees
Energy at 0K	-1196.989036
Energy at 298.15K	-1196.992331
HF Energy	-1196.989036
Nuclear repulsion energy	375.824613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3007	8.37
2	A'	3028	2994	6.58
3	A'	1339	1324	23.33
4	A'	1203	1189	0.99
5	A'	1076	1064	116.62
6	A'	1026	1015	25.26
7	A'	763	754	29.32
8	A'	549	543	5.64
9	A'	381	377	13.02
10	A'	326	323	8.58
11	A'	238	235	0.25
12	A"	1290	1276	2.90
13	A"	1180	1167	12.95
14	A"	1042	1031	170.20
15	A"	759	751	136.96
16	A"	375	371	2.10
17	A"	171	170	0.69
18	A"	69	68	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	-0.230	0.000
C2	-0.361	1.098	0.000
H3	1.493	-0.068	0.000
H4	-1.447	0.936	0.000
Cl5	-0.006	-1.146	1.477
Cl6	-0.006	-1.146	-1.477
F7	-0.006	1.827	1.103
F8	-0.006	1.827	-1.103

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5343	1.0976	2.1904	1.7863	1.7863	2.3706	2.3706
C2	1.5343		2.1904	1.0976	2.7096	2.7096	1.3692	1.3692
H3	1.0976	2.1904		3.1065	2.3642	2.3642	2.6563	2.6563
H4	2.1904	1.0976	3.1065		2.9311	2.9311	2.0215	2.0215
Cl5	1.7863	2.7096	2.3642	2.9311		2.9538	2.9965	3.9364
Cl6	1.7863	2.7096	2.3642	2.9311	2.9538		3.9364	2.9965
F7	2.3706	1.3692	2.6563	2.0215	2.9965	3.9364		2.2059
F8	2.3706	1.3692	2.6563	2.0215	3.9364	2.9965	2.2059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.583	C1	C2	F7	109.334
C1	C2	F8	109.334	C2	C1	H3	111.583
C2	C1	Cl5	109.137	C2	C1	Cl6	109.137
H3	C1	Cl5	107.726	H3	C1	Cl6	107.726
H4	C2	F7	109.581	H4	C2	F8	109.581
Cl5	C1	Cl6	111.543	F7	C2	F8	107.329

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.112
2	C	0.502
3	H	0.174
4	H	0.316
5	Cl	-0.216
6	Cl	-0.216
7	F	-0.336
8	F	-0.336

	x	y	z	Total
	-0.051	-0.334	0.000	0.338
CHELPG
AIM
ESP

	x	y	z
x	7.210	0.047	0.000
y	0.047	8.872	0.000
z	0.000	0.000	10.354

<r²>	245.582
(<r²>)^1/2	15.671

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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