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	hartrees
Energy at 0K	-1197.501101
Energy at 298.15K	-1197.504461
HF Energy	-1197.501101
Nuclear repulsion energy	375.946557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3039	6.94
2	A'	3147	3029	7.27
3	A'	1401	1349	29.64
4	A'	1250	1203	0.73
5	A'	1114	1072	122.61
6	A'	1059	1019	36.55
7	A'	779	750	36.80
8	A'	552	531	7.43
9	A'	386	372	16.98
10	A'	335	323	12.01
11	A'	244	235	0.50
12	A"	1352	1301	6.85
13	A"	1245	1198	18.85
14	A"	1089	1048	182.42
15	A"	781	751	152.65
16	A"	383	369	2.41
17	A"	171	165	1.21
18	A"	73	70	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.408	-0.228	0.000
C2	-0.365	1.097	0.000
H3	1.487	-0.072	0.000
H4	-1.444	0.940	0.000
Cl5	-0.006	-1.145	1.479
Cl6	-0.006	-1.145	-1.479
F7	-0.006	1.825	1.101
F8	-0.006	1.825	-1.101

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5339	1.0903	2.1900	1.7883	1.7883	2.3663	2.3663
C2	1.5339		2.1900	1.0903	2.7091	2.7091	1.3683	1.3683
H3	1.0903	2.1900		3.1011	2.3594	2.3594	2.6534	2.6534
H4	2.1900	1.0903	3.1011		2.9331	2.9331	2.0158	2.0158
Cl5	1.7883	2.7091	2.3594	2.9331		2.9573	2.9935	3.9339
Cl6	1.7883	2.7091	2.3594	2.9331	2.9573		3.9339	2.9935
F7	2.3663	1.3683	2.6534	2.0158	2.9935	3.9339		2.2029
F8	2.3663	1.3683	2.6534	2.0158	3.9339	2.9935	2.2029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.030	C1	C2	F7	109.109
C1	C2	F8	109.109	C2	C1	H3	112.030
C2	C1	Cl5	109.026	C2	C1	Cl6	109.026
H3	C1	Cl5	107.612	H3	C1	Cl6	107.612
H4	C2	F7	109.629	H4	C2	F8	109.629
Cl5	C1	Cl6	111.552	F7	C2	F8	107.211

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

using model chemistry: TPSSh/6-31+G**

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	-0.289
2	C	0.326
3	H	0.275
4	H	0.180
5	Cl	0.022
6	Cl	0.022
7	F	-0.269
8	F	-0.269

	x	y	z	Total
	-0.078	-0.335	0.000	0.344
CHELPG
AIM
ESP

	x	y	z
x	5.853	0.128	0.000
y	0.128	7.379	0.000
z	0.000	0.000	9.012

<r²>	245.566
(<r²>)^1/2	15.671

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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