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	hartrees
Energy at 0K	-1197.555816
Energy at 298.15K	-1197.559325
HF Energy	-1197.555816
Nuclear repulsion energy	379.056404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3010	10.00
2	A'	3136	2998	8.27
3	A'	1431	1368	33.66
4	A'	1280	1223	1.58
5	A'	1148	1098	133.44
6	A'	1080	1032	19.08
7	A'	806	770	31.34
8	A'	583	558	7.30
9	A'	406	388	16.10
10	A'	347	332	8.15
11	A'	250	239	0.23
12	A"	1355	1296	8.40
13	A"	1231	1177	12.79
14	A"	1141	1090	168.21
15	A"	829	792	126.97
16	A"	400	382	1.53
17	A"	181	173	1.06
18	A"	69	66	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.405	-0.226	0.000
C2	-0.357	1.099	0.000
H3	1.480	-0.061	0.000
H4	-1.433	0.935	0.000
Cl5	-0.006	-1.140	1.463
Cl6	-0.006	-1.140	-1.463
F7	-0.006	1.814	1.088
F8	-0.006	1.814	-1.088

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5289	1.0881	2.1734	1.7737	1.7737	2.3481	2.3481
C2	1.5289		2.1734	1.0881	2.6983	2.6983	1.3478	1.3478
H3	1.0881	2.1734		3.0786	2.3483	2.3483	2.6286	2.6286
H4	2.1734	1.0881	3.0786		2.9124	2.9124	1.9976	1.9976
Cl5	1.7737	2.6983	2.3483	2.9124		2.9268	2.9780	3.9031
Cl6	1.7737	2.6983	2.3483	2.9124	2.9268		3.9031	2.9780
F7	2.3481	1.3478	2.6286	1.9976	2.9780	3.9031		2.1751
F8	2.3481	1.3478	2.6286	1.9976	3.9031	2.9780	2.1751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.188	C1	C2	F7	109.262
C1	C2	F8	109.262	C2	C1	H3	111.188
C2	C1	Cl5	109.352	C2	C1	Cl6	109.352
H3	C1	Cl5	107.877	H3	C1	Cl6	107.877
H4	C2	F7	109.731	H4	C2	F8	109.731
Cl5	C1	Cl6	111.189	F7	C2	F8	107.593

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

using model chemistry: wB97X-D/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	-0.058
2	C	0.355
3	H	0.150
4	H	0.065
5	Cl	-0.079
6	Cl	-0.079
7	F	-0.178
8	F	-0.178

	x	y	z	Total
	-0.033	-0.197	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	5.519	0.106	0.000
y	0.106	6.967	0.000
z	0.000	0.000	8.605

<r²>	241.781
(<r²>)^1/2	15.549

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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