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	hartrees
Energy at 0K	-1197.060280
Energy at 298.15K	-1197.063786
HF Energy	-1197.060280
Nuclear repulsion energy	380.148104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3012	11.31
2	A'	3120	2999	7.20
3	A'	1410	1355	36.43
4	A'	1256	1207	3.59
5	A'	1149	1104	121.56
6	A'	1085	1042	21.14
7	A'	808	776	30.23
8	A'	583	560	7.08
9	A'	401	386	13.59
10	A'	341	328	9.97
11	A'	249	239	0.30
12	A"	1366	1312	8.85
13	A"	1237	1188	13.24
14	A"	1149	1104	164.22
15	A"	830	797	129.14
16	A"	400	384	1.56
17	A"	179	172	0.96
18	A"	75	72	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.229	0.000
C2	-0.356	1.092	0.000
H3	1.480	-0.062	0.000
H4	-1.433	0.925	0.000
Cl5	-0.006	-1.134	1.460
Cl6	-0.006	-1.134	-1.460
F7	-0.006	1.807	1.087
F8	-0.006	1.807	-1.087

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5239	1.0899	2.1692	1.7664	1.7664	2.3436	2.3436
C2	1.5239		2.1692	1.0899	2.6855	2.6855	1.3471	1.3471
H3	1.0899	2.1692		3.0764	2.3438	2.3438	2.6235	2.6235
H4	2.1692	1.0899	3.0764		2.9000	2.9000	1.9989	1.9989
Cl5	1.7664	2.6855	2.3438	2.9000		2.9205	2.9644	3.8907
Cl6	1.7664	2.6855	2.3438	2.9000	2.9205		3.8907	2.9644
F7	2.3436	1.3471	2.6235	1.9989	2.9644	3.8907		2.1743
F8	2.3436	1.3471	2.6235	1.9989	3.8907	2.9644	2.1743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.081	C1	C2	F7	109.276
C1	C2	F8	109.276	C2	C1	H3	111.081
C2	C1	Cl5	109.192	C2	C1	Cl6	109.192
H3	C1	Cl5	107.929	H3	C1	Cl6	107.929
H4	C2	F7	109.762	H4	C2	F8	109.762
Cl5	C1	Cl6	111.521	F7	C2	F8	107.612

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

using model chemistry: PBE1PBE/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	-0.050
2	C	0.348
3	H	0.151
4	H	0.062
5	Cl	-0.085
6	Cl	-0.085
7	F	-0.171
8	F	-0.171

	x	y	z
x	5.559	0.087	0.000
y	0.087	7.000	0.000
z	0.000	0.000	8.627

<r²>	240.385
(<r²>)^1/2	15.504

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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