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	hartrees
Energy at 0K	-1197.615310
Energy at 298.15K	-1197.618737
HF Energy	-1197.615310
Nuclear repulsion energy	376.071806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3042	19.61
2	A'	3132	3027	3.74
3	A'	1423	1375	34.20
4	A'	1268	1226	0.53
5	A'	1121	1083	147.13
6	A'	1066	1030	25.81
7	A'	782	756	36.03
8	A'	569	550	8.39
9	A'	395	382	16.74
10	A'	342	330	9.27
11	A'	250	242	0.32
12	A"	1386	1340	9.91
13	A"	1269	1226	19.95
14	A"	1109	1072	162.70
15	A"	779	753	162.61
16	A"	388	375	3.49
17	A"	181	175	1.41
18	A"	73	71	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.223	0.000
C2	-0.361	1.106	0.000
H3	1.477	-0.064	0.000
H4	-1.439	0.948	0.000
Cl5	-0.005	-1.148	1.480
Cl6	-0.005	-1.148	-1.480
F7	-0.005	1.825	1.096
F8	-0.005	1.825	-1.096

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5317	1.0887	2.1796	1.7923	1.7923	2.3575	2.3575
C2	1.5317		2.1796	1.0887	2.7206	2.7206	1.3582	1.3582
H3	1.0887	2.1796		3.0864	2.3587	2.3587	2.6396	2.6396
H4	2.1796	1.0887	3.0864		2.9394	2.9394	2.0061	2.0061
Cl5	1.7923	2.7206	2.3587	2.9394		2.9610	2.9976	3.9341
Cl6	1.7923	2.7206	2.3587	2.9394	2.9610		3.9341	2.9976
F7	2.3575	1.3582	2.6396	2.0061	2.9976	3.9341		2.1925
F8	2.3575	1.3582	2.6396	2.0061	3.9341	2.9976	2.1925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.442	C1	C2	F7	109.185
C1	C2	F8	109.185	C2	C1	H3	111.442
C2	C1	Cl5	109.615	C2	C1	Cl6	109.615
H3	C1	Cl5	107.381	H3	C1	Cl6	107.381
H4	C2	F7	109.653	H4	C2	F8	109.653
Cl5	C1	Cl6	111.382	F7	C2	F8	107.640

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.478
2	C	0.361
3	H	0.317
4	H	0.218
5	Cl	0.006
6	Cl	0.006
7	F	-0.215
8	F	-0.215

	x	y	z	Total
	-0.073	-0.066	0.000	0.099
CHELPG
AIM
ESP

	x	y	z
x	4.607	0.141	0.000
y	0.141	6.168	0.000
z	0.000	0.000	8.294

<r²>	245.957
(<r²>)^1/2	15.683

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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