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	hartrees
Energy at 0K	-1197.668382
Energy at 298.15K	-1197.671754
HF Energy	-1197.668382
Nuclear repulsion energy	377.458375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3025	10.21
2	A'	3112	3013	6.92
3	A'	1398	1353	28.86
4	A'	1245	1206	1.37
5	A'	1115	1079	127.16
6	A'	1060	1027	26.12
7	A'	779	755	32.74
8	A'	563	545	7.13
9	A'	386	374	13.73
10	A'	329	318	10.82
11	A'	240	233	0.39
12	A"	1350	1307	5.79
13	A"	1223	1185	15.60
14	A"	1095	1061	168.25
15	A"	780	756	140.43
16	A"	386	373	2.39
17	A"	171	166	1.00
18	A"	70	68	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.408	-0.226	0.000
C2	-0.362	1.095	0.000
H3	1.485	-0.067	0.000
H4	-1.438	0.936	0.000
Cl5	-0.006	-1.141	1.472
Cl6	-0.006	-1.141	-1.472
F7	-0.006	1.818	1.096
F8	-0.006	1.818	-1.096

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5292	1.0881	2.1816	1.7824	1.7824	2.3558	2.3558
C2	1.5292		2.1816	1.0881	2.7011	2.7011	1.3598	1.3598
H3	1.0881	2.1816		3.0900	2.3547	2.3547	2.6410	2.6410
H4	2.1816	1.0881	3.0900		2.9211	2.9211	2.0072	2.0072
Cl5	1.7824	2.7011	2.3547	2.9211		2.9446	2.9831	3.9180
Cl6	1.7824	2.7011	2.3547	2.9211	2.9446		3.9180	2.9831
F7	2.3558	1.3598	2.6410	2.0072	2.9831	3.9180		2.1911
F8	2.3558	1.3598	2.6410	2.0072	3.9180	2.9831	2.1911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.815	C1	C2	F7	109.122
C1	C2	F8	109.122	C2	C1	H3	111.815
C2	C1	Cl5	109.061	C2	C1	Cl6	109.061
H3	C1	Cl5	107.767	H3	C1	Cl6	107.767
H4	C2	F7	109.661	H4	C2	F8	109.661
Cl5	C1	Cl6	111.382	F7	C2	F8	107.351

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.012
2	C	0.367
3	H	0.139
4	H	0.058
5	Cl	-0.098
6	Cl	-0.098
7	F	-0.179
8	F	-0.179

	x	y	z	Total
	-0.034	-0.210	0.000	0.212
CHELPG
AIM
ESP

	x	y	z
x	5.584	0.090	0.000
y	0.090	7.168	0.000
z	0.000	0.000	8.868

<r²>	243.361
(<r²>)^1/2	15.600

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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