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	hartrees
Energy at 0K	-1196.929200
Energy at 298.15K	-1196.932511
HF Energy	-1196.929200
Nuclear repulsion energy	375.132780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3029	20.03
2	A'	3048	3016	5.62
3	A'	1366	1352	29.85
4	A'	1221	1208	0.22
5	A'	1083	1072	136.36
6	A'	1037	1026	25.52
7	A'	765	757	34.80
8	A'	552	546	7.06
9	A'	383	379	13.91
10	A'	332	329	9.83
11	A'	245	242	0.39
12	A"	1331	1317	8.79
13	A"	1226	1213	17.80
14	A"	1068	1057	160.92
15	A"	757	749	168.19
16	A"	375	371	3.57
17	A"	174	172	1.23
18	A"	68	68	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.227	0.000
C2	-0.364	1.107	0.000
H3	1.488	-0.065	0.000
H4	-1.451	0.945	0.000
Cl5	-0.005	-1.148	1.482
Cl6	-0.005	-1.148	-1.482
F7	-0.005	1.827	1.105
F8	-0.005	1.827	-1.105

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5369	1.0989	2.1909	1.7921	1.7921	2.3673	2.3673
C2	1.5369		2.1909	1.0989	2.7224	2.7224	1.3669	1.3669
H3	1.0989	2.1909		3.1069	2.3663	2.3663	2.6512	2.6512
H4	2.1909	1.0989	3.1069		2.9444	2.9444	2.0221	2.0221
Cl5	1.7921	2.7224	2.3663	2.9444		2.9649	2.9995	3.9431
Cl6	1.7921	2.7224	2.3663	2.9444	2.9649		3.9431	2.9995
F7	2.3673	1.3669	2.6512	2.0221	2.9995	3.9431		2.2095
F8	2.3673	1.3669	2.6512	2.0221	3.9431	2.9995	2.2095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.362	C1	C2	F7	109.078
C1	C2	F8	109.078	C2	C1	H3	111.362
C2	C1	Cl5	109.486	C2	C1	Cl6	109.486
H3	C1	Cl5	107.434	H3	C1	Cl6	107.434
H4	C2	F7	109.704	H4	C2	F8	109.704
Cl5	C1	Cl6	111.625	F7	C2	F8	107.841

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

using model chemistry: PBEPBE/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	-0.525
2	C	0.300
3	H	0.324
4	H	0.220
5	Cl	0.022
6	Cl	0.022
7	F	-0.182
8	F	-0.182

	x	y	z	Total
	-0.040	0.020	0.000	0.044
CHELPG
AIM
ESP

	x	y	z
x	4.774	0.109	0.000
y	0.109	6.430	0.000
z	0.000	0.000	8.572

<r²>	246.604
(<r²>)^1/2	15.704

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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