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	hartrees
Energy at 0K	-1196.960880
Energy at 298.15K	-1196.964199
HF Energy	-1196.960880
Nuclear repulsion energy	374.619203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3020	9.12
2	A'	3041	3007	8.27
3	A'	1350	1335	26.79
4	A'	1212	1198	0.41
5	A'	1075	1063	124.84
6	A'	1028	1016	30.18
7	A'	762	754	32.31
8	A'	552	546	6.36
9	A'	385	380	15.65
10	A'	330	327	9.91
11	A'	240	238	0.34
12	A"	1315	1300	4.86
13	A"	1197	1184	14.51
14	A"	1043	1031	174.25
15	A"	758	749	149.28
16	A"	375	371	2.89
17	A"	176	174	1.23
18	A"	72	71	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.407	-0.229	0.000
C2	-0.361	1.101	0.000
H3	1.493	-0.068	0.000
H4	-1.447	0.940	0.000
Cl5	-0.006	-1.149	1.486
Cl6	-0.006	-1.149	-1.486
F7	-0.006	1.830	1.105
F8	-0.006	1.830	-1.105

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5363	1.0980	2.1921	1.7959	1.7959	2.3734	2.3734
C2	1.5363		2.1921	1.0980	2.7197	2.7197	1.3702	1.3702
H3	1.0980	2.1921		3.1083	2.3720	2.3720	2.6595	2.6595
H4	2.1921	1.0980	3.1083		2.9405	2.9405	2.0219	2.0219
Cl5	1.7959	2.7197	2.3720	2.9405		2.9725	3.0031	3.9480
Cl6	1.7959	2.7197	2.3720	2.9405	2.9725		3.9480	3.0031
F7	2.3734	1.3702	2.6595	2.0219	3.0031	3.9480		2.2097
F8	2.3734	1.3702	2.6595	2.0219	3.9480	3.0031	2.2097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.550	C1	C2	F7	109.351
C1	C2	F8	109.351	C2	C1	H3	111.550
C2	C1	Cl5	109.161	C2	C1	Cl6	109.161
H3	C1	Cl5	107.639	H3	C1	Cl6	107.639
H4	C2	F7	109.511	H4	C2	F8	109.511
Cl5	C1	Cl6	111.699	F7	C2	F8	107.476

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

using model chemistry: PBEPBE/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	-0.177
2	C	0.158
3	H	0.225
4	H	0.133
5	Cl	-0.026
6	Cl	-0.026
7	F	-0.143
8	F	-0.143

	x	y	z	Total
	-0.045	-0.349	0.000	0.352
CHELPG
AIM
ESP

	x	y	z
x	5.439	0.138	0.000
y	0.138	6.991	0.000
z	0.000	0.000	8.892

<r²>	247.069
(<r²>)^1/2	15.718

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

using model chemistry: PBEPBE/TZVP

States and conformations

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