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	hartrees
Energy at 0K	-1196.852342
Energy at 298.15K	-1196.855634
HF Energy	-1196.852342
Nuclear repulsion energy	374.737241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3020	9.52
2	A'	3025	3008	15.33
3	A'	1334	1326	34.34
4	A'	1186	1179	1.12
5	A'	1085	1079	114.96
6	A'	1034	1028	26.53
7	A'	761	756	34.04
8	A'	550	547	6.41
9	A'	379	377	11.85
10	A'	327	326	10.19
11	A'	240	239	0.40
12	A"	1297	1289	12.65
13	A"	1165	1158	14.30
14	A"	1084	1078	155.18
15	A"	765	760	149.47
16	A"	375	373	2.84
17	A"	170	169	1.06
18	A"	68	68	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	-0.226	0.000
C2	-0.366	1.107	0.000
H3	1.498	-0.057	0.000
H4	-1.461	0.938	0.000
Cl5	-0.005	-1.149	1.484
Cl6	-0.005	-1.149	-1.484
F7	-0.005	1.827	1.106
F8	-0.005	1.827	-1.106

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5385	1.1088	2.1975	1.7945	1.7945	2.3675	2.3675
C2	1.5385		2.1975	1.1088	2.7241	2.7241	1.3681	1.3681
H3	1.1088	2.1975		3.1225	2.3778	2.3778	2.6521	2.6521
H4	2.1975	1.1088	3.1225		2.9460	2.9460	2.0333	2.0333
Cl5	1.7945	2.7241	2.3778	2.9460		2.9690	2.9996	3.9452
Cl6	1.7945	2.7241	2.3778	2.9460	2.9690		3.9452	2.9996
F7	2.3675	1.3681	2.6521	2.0333	2.9996	3.9452		2.2118
F8	2.3675	1.3681	2.6521	2.0333	3.9452	2.9996	2.2118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.184	C1	C2	F7	108.941
C1	C2	F8	108.941	C2	C1	H3	111.184
C2	C1	Cl5	109.394	C2	C1	Cl6	109.394
H3	C1	Cl5	107.615	H3	C1	Cl6	107.615
H4	C2	F7	109.914	H4	C2	F8	109.914
Cl5	C1	Cl6	111.631	F7	C2	F8	107.875

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.214
2	C	0.403
3	H	0.129
4	H	0.039
5	Cl	-0.023
6	Cl	-0.023
7	F	-0.156
8	F	-0.156

	x	y	z	Total
	-0.006	-0.026	0.000	0.027
CHELPG
AIM
ESP

	x	y	z
x	4.753	0.109	0.000
y	0.109	6.201	0.000
z	0.000	0.000	8.068

<r²>	246.160
(<r²>)^1/2	15.689

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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