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	hartrees
Energy at 0K	-1197.521881
Energy at 298.15K	-1197.525351
HF Energy	-1197.521881
Nuclear repulsion energy	378.150144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3032	8.04
2	A'	3151	3020	5.87
3	A'	1399	1341	32.31
4	A'	1239	1188	3.53
5	A'	1140	1092	97.77
6	A'	1074	1029	39.07
7	A'	800	767	31.54
8	A'	568	544	6.31
9	A'	397	380	14.67
10	A'	342	328	10.24
11	A'	249	239	0.20
12	A"	1345	1289	4.82
13	A"	1223	1172	14.78
14	A"	1118	1072	170.28
15	A"	823	788	130.64
16	A"	395	379	1.35
17	A"	177	169	0.80
18	A"	74	71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.408	-0.227	0.000
C2	-0.359	1.093	0.000
H3	1.490	-0.064	0.000
H4	-1.442	0.930	0.000
Cl5	-0.007	-1.140	1.466
Cl6	-0.007	-1.140	-1.466
F7	-0.007	1.817	1.094
F8	-0.007	1.817	-1.094

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5264	1.0948	2.1814	1.7767	1.7767	2.3546	2.3546
C2	1.5264		2.1814	1.0948	2.6951	2.6951	1.3581	1.3581
H3	1.0948	2.1814		3.0960	2.3559	2.3559	2.6408	2.6408
H4	2.1814	1.0948	3.0960		2.9151	2.9151	2.0105	2.0105
Cl5	1.7767	2.6951	2.3559	2.9151		2.9326	2.9809	3.9116
Cl6	1.7767	2.6951	2.3559	2.9151	2.9326		3.9116	2.9809
F7	2.3546	1.3581	2.6408	2.0105	2.9809	3.9116		2.1872
F8	2.3546	1.3581	2.6408	2.0105	3.9116	2.9809	2.1872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.598	C1	C2	F7	109.298
C1	C2	F8	109.298	C2	C1	H3	111.598
C2	C1	Cl5	109.125	C2	C1	Cl6	109.125
H3	C1	Cl5	107.884	H3	C1	Cl6	107.884
H4	C2	F7	109.635	H4	C2	F8	109.635
Cl5	C1	Cl6	111.232	F7	C2	F8	107.276

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

using model chemistry: mPW1PW91/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	-0.624
2	C	1.576
3	H	0.042
4	H	-0.216
5	Cl	0.033
6	Cl	0.033
7	F	-0.422
8	F	-0.422

	x	y	z	Total
	-0.071	-0.350	0.000	0.358
CHELPG
AIM
ESP

	x	y	z
x	6.679	0.077	0.000
y	0.077	8.182	0.000
z	0.000	0.000	9.629

<r²>	242.820
(<r²>)^1/2	15.583

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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