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	hartrees
Energy at 0K	-1196.852349
Energy at 298.15K	-1196.855648
HF Energy	-1196.852349
Nuclear repulsion energy	374.735266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3021	9.38
2	A'	3026	3008	15.56
3	A'	1335	1327	34.29
4	A'	1187	1180	1.06
5	A'	1086	1079	116.02
6	A'	1034	1028	25.69
7	A'	760	756	33.95
8	A'	550	547	6.43
9	A'	380	378	12.03
10	A'	328	326	10.04
11	A'	240	239	0.38
12	A"	1296	1289	12.79
13	A"	1165	1158	14.30
14	A"	1085	1079	155.12
15	A"	764	760	149.31
16	A"	376	373	2.86
17	A"	171	170	1.05
18	A"	69	69	0.59

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	2.1974	1.7945	1.7945	2.3676	2.3676
C2	1.5385		2.1974	1.1088	2.7243	2.7243	1.3680	1.3680
H3	1.1088	2.1974		3.1224	2.3777	2.3777	2.6520	2.6520
H4	2.1974	1.1088	3.1224		2.9461	2.9461	2.0334	2.0334
Cl5	1.7945	2.7243	2.3777	2.9461		2.9686	3.0002	3.9453
Cl6	1.7945	2.7243	2.3777	2.9461	2.9686		3.9453	3.0002
F7	2.3676	1.3680	2.6520	2.0334	3.0002	3.9453		2.2112
F8	2.3676	1.3680	2.6520	2.0334	3.9453	3.0002	2.2112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.171	C1	C2	F7	108.953
C1	C2	F8	108.953	C2	C1	H3	111.171
C2	C1	Cl5	109.410	C2	C1	Cl6	109.410
H3	C1	Cl5	107.612	H3	C1	Cl6	107.612
H4	C2	F7	109.924	H4	C2	F8	109.924
Cl5	C1	Cl6	111.616	F7	C2	F8	107.843

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

using model chemistry: PBEPBEultrafine/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	-0.155
8	F	-0.155

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

	x	y	z
x	4.753	0.110	0.000
y	0.110	6.202	0.000
z	0.000	0.000	8.066

<r²>	246.175
(<r²>)^1/2	15.690

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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