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	hartrees
Energy at 0K	-1197.481075
Energy at 298.15K	-1197.484455
HF Energy	-1197.481075
Nuclear repulsion energy	376.433590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3018	7.17
2	A'	3134	3004	17.66
3	A'	1415	1356	33.05
4	A'	1254	1202	1.17
5	A'	1126	1080	127.99
6	A'	1074	1029	18.46
7	A'	782	750	37.26
8	A'	556	533	8.05
9	A'	385	370	14.35
10	A'	335	322	12.01
11	A'	246	235	0.60
12	A"	1387	1330	12.79
13	A"	1251	1199	21.37
14	A"	1139	1092	145.89
15	A"	785	753	156.72
16	A"	386	370	3.00
17	A"	173	166	1.24
18	A"	74	71	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.223	0.000
C2	-0.368	1.105	0.000
H3	1.479	-0.060	0.000
H4	-1.446	0.941	0.000
Cl5	-0.004	-1.143	1.479
Cl6	-0.004	-1.143	-1.479
F7	-0.004	1.817	1.101
F8	-0.004	1.817	-1.101

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5343	1.0909	2.1831	1.7884	1.7884	2.3539	2.3539
C2	1.5343		2.1831	1.0909	2.7156	2.7156	1.3612	1.3612
H3	1.0909	2.1831		3.0916	2.3585	2.3585	2.6335	2.6335
H4	2.1831	1.0909	3.0916		2.9347	2.9347	2.0151	2.0151
Cl5	1.7884	2.7156	2.3585	2.9347		2.9587	2.9846	3.9274
Cl6	1.7884	2.7156	2.3585	2.9347	2.9587		3.9274	2.9846
F7	2.3539	1.3612	2.6335	2.0151	2.9846	3.9274		2.2027
F8	2.3539	1.3612	2.6335	2.0151	3.9274	2.9846	2.2027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.414	C1	C2	F7	108.623
C1	C2	F8	108.623	C2	C1	H3	111.414
C2	C1	Cl5	109.388	C2	C1	Cl6	109.388
H3	C1	Cl5	107.511	H3	C1	Cl6	107.511
H4	C2	F7	110.040	H4	C2	F8	110.040
Cl5	C1	Cl6	111.622	F7	C2	F8	108.016

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

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

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	-0.396
2	C	0.521
3	H	0.244
4	H	0.143
5	Cl	0.014
6	Cl	0.014
7	F	-0.269
8	F	-0.269

	x	y	z	Total
	0.023	0.167	0.000	0.169
CHELPG
AIM
ESP

	x	y	z
x	4.643	0.142	0.000
y	0.142	6.124	0.000
z	0.000	0.000	7.894

<r²>	244.357
(<r²>)^1/2	15.632

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

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

States and conformations

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