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	hartrees
Energy at 0K	-1196.792751
Energy at 298.15K	-1196.796075
HF Energy	-1196.792751
Nuclear repulsion energy	375.065666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3014	8.36
2	A'	3041	3000	18.26
3	A'	1363	1344	30.98
4	A'	1214	1197	0.74
5	A'	1098	1083	120.14
6	A'	1045	1031	13.84
7	A'	767	757	34.43
8	A'	549	541	7.06
9	A'	381	376	12.84
10	A'	333	328	10.07
11	A'	244	240	0.52
12	A"	1340	1321	13.17
13	A"	1211	1194	18.75
14	A"	1111	1096	139.13
15	A"	767	757	156.26
16	A"	378	373	3.34
17	A"	175	173	1.03
18	A"	73	72	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.226	0.000
C2	-0.368	1.110	0.000
H3	1.487	-0.056	0.000
H4	-1.456	0.941	0.000
Cl5	-0.004	-1.147	1.485
Cl6	-0.004	-1.147	-1.485
F7	-0.004	1.822	1.107
F8	-0.004	1.822	-1.107

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5404	1.1019	2.1909	1.7929	1.7929	2.3632	2.3632
C2	1.5404		2.1909	1.1019	2.7263	2.7263	1.3657	1.3657
H3	1.1019	2.1909		3.1074	2.3699	2.3699	2.6417	2.6417
H4	2.1909	1.1019	3.1074		2.9449	2.9449	2.0281	2.0281
Cl5	1.7929	2.7263	2.3699	2.9449		2.9701	2.9933	3.9417
Cl6	1.7929	2.7263	2.3699	2.9449	2.9701		3.9417	2.9933
F7	2.3632	1.3657	2.6417	2.0281	2.9933	3.9417		2.2144
F8	2.3632	1.3657	2.6417	2.0281	3.9417	2.9933	2.2144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.941	C1	C2	F7	108.666
C1	C2	F8	108.666	C2	C1	H3	110.941
C2	C1	Cl5	109.520	C2	C1	Cl6	109.520
H3	C1	Cl5	107.493	H3	C1	Cl6	107.493
H4	C2	F7	110.088	H4	C2	F8	110.088
Cl5	C1	Cl6	111.850	F7	C2	F8	108.329

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-0.404
2	C	0.468
3	H	0.232
4	H	0.128
5	Cl	0.023
6	Cl	0.023
7	F	-0.236
8	F	-0.236

	x	y	z	Total
	0.066	0.235	0.000	0.244
CHELPG
AIM
ESP

	x	y	z
x	4.763	0.123	0.000
y	0.123	6.303	0.000
z	0.000	0.000	8.098

<r²>	245.834
(<r²>)^1/2	15.679

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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