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	hartrees
Energy at 0K	-1191.361466
Energy at 298.15K	-1191.364784
HF Energy	-1191.361466
Nuclear repulsion energy	370.691897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3083	0.78
2	A'	3167	3045	20.84
3	A'	1438	1382	20.32
4	A'	1274	1225	0.10
5	A'	1120	1076	92.39
6	A'	1067	1025	24.20
7	A'	746	717	38.07
8	A'	537	516	10.34
9	A'	372	358	20.15
10	A'	324	312	11.82
11	A'	235	226	0.35
12	A"	1414	1359	8.92
13	A"	1217	1170	14.43
14	A"	1163	1118	93.40
15	A"	767	737	137.44
16	A"	382	368	3.17
17	A"	169	163	1.87
18	A"	78	75	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.416	-0.192	0.000
C2	-0.372	1.106	0.000
H3	1.489	-0.008	0.000
H4	-1.445	0.923	0.000
Cl5	-0.006	-1.155	1.517
Cl6	-0.006	-1.155	-1.517
F7	-0.006	1.825	1.127
F8	-0.006	1.825	-1.127

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5186	1.0882	2.1693	1.8454	1.8454	2.3484	2.3484
C2	1.5186		2.1693	1.0882	2.7470	2.7470	1.3857	1.3857
H3	1.0882	2.1693		3.0779	2.4184	2.4184	2.6201	2.6201
H4	2.1693	1.0882	3.0779		2.9472	2.9472	2.0381	2.0381
Cl5	1.8454	2.7470	2.4184	2.9472		3.0330	3.0052	3.9831
Cl6	1.8454	2.7470	2.4184	2.9472	3.0330		3.9831	3.0052
F7	2.3484	1.3857	2.6201	2.0381	3.0052	3.9831		2.2532
F8	2.3484	1.3857	2.6201	2.0381	3.9831	3.0052	2.2532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.571	C1	C2	F7	107.828
C1	C2	F8	107.828	C2	C1	H3	111.571
C2	C1	Cl5	109.101	C2	C1	Cl6	109.101
H3	C1	Cl5	108.268	H3	C1	Cl6	108.268
H4	C2	F7	110.364	H4	C2	F8	110.364
Cl5	C1	Cl6	110.530	F7	C2	F8	108.786

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

using model chemistry: B3PW91/3-21G

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	-0.716
2	C	0.444
3	H	0.359
4	H	0.255
5	Cl	0.099
6	Cl	0.099
7	F	-0.270
8	F	-0.270

	x	y	z	Total
	0.009	0.373	0.000	0.373
CHELPG
AIM
ESP

	x	y	z
x	3.583	0.317	0.000
y	0.317	5.180	0.000
z	0.000	0.000	7.664

<r²>	251.418
(<r²>)^1/2	15.856

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

using model chemistry: B3PW91/3-21G

States and conformations

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