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	hartrees
Energy at 0K	-1189.067433
Energy at 298.15K	-1189.071117
HF Energy	-1189.067433
Nuclear repulsion energy	378.287429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3048	1.83
2	A'	3359	3032	18.40
3	A'	1576	1423	38.16
4	A'	1399	1262	0.57
5	A'	1220	1101	130.51
6	A'	1128	1018	29.87
7	A'	832	751	36.26
8	A'	582	526	13.62
9	A'	411	371	28.03
10	A'	371	335	11.34
11	A'	270	244	0.02
12	A"	1553	1402	19.47
13	A"	1371	1237	13.32
14	A"	1287	1161	103.51
15	A"	867	783	120.99
16	A"	426	384	2.29
17	A"	190	172	2.29
18	A"	87	79	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.220	0.000
C2	-0.366	1.093	0.000
H3	1.458	-0.042	0.000
H4	-1.423	0.915	0.000
Cl5	-0.005	-1.137	1.467
Cl6	-0.005	-1.137	-1.467
F7	-0.005	1.809	1.107
F8	-0.005	1.809	-1.107

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5201	1.0719	2.1487	1.7775	1.7775	2.3459	2.3459
C2	1.5201		2.1487	1.0719	2.6937	2.6937	1.3669	1.3669
H3	1.0719	2.1487		3.0366	2.3435	2.3435	2.6059	2.6059
H4	2.1487	1.0719	3.0366		2.8945	2.8945	2.0090	2.0090
Cl5	1.7775	2.6937	2.3435	2.8945		2.9344	2.9680	3.9121
Cl6	1.7775	2.6937	2.3435	2.8945	2.9344		3.9121	2.9680
F7	2.3459	1.3669	2.6059	2.0090	2.9680	3.9121		2.2135
F8	2.3459	1.3669	2.6059	2.0090	3.9121	2.9680	2.2135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.796	C1	C2	F7	108.583
C1	C2	F8	108.583	C2	C1	H3	110.796
C2	C1	Cl5	109.295	C2	C1	Cl6	109.295
H3	C1	Cl5	108.094	H3	C1	Cl6	108.094
H4	C2	F7	110.339	H4	C2	F8	110.339
Cl5	C1	Cl6	111.261	F7	C2	F8	108.127

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

using model chemistry: HF/3-21G*

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	-0.538
2	C	0.641
3	H	0.349
4	H	0.253
5	Cl	0.031
6	Cl	0.031
7	F	-0.384
8	F	-0.384

	x	y	z	Total
	-0.212	-0.396	0.000	0.449
CHELPG
AIM
ESP

	x	y	z
x	3.894	0.242	0.000
y	0.242	5.021	0.000
z	0.000	0.000	7.001

<r²>	243.167
(<r²>)^1/2	15.594

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

using model chemistry: HF/3-21G*

States and conformations

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