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	hartrees
Energy at 0K	-1191.183682
Energy at 298.15K	-1191.187094
HF Energy	-1190.957226
Nuclear repulsion energy	374.767254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3201	2.55
2	A'	3180	3180	20.33
3	A'	1461	1461	22.83
4	A'	1302	1302	0.55
5	A'	1120	1120	98.32
6	A'	1059	1059	22.24
7	A'	776	776	29.27
8	A'	541	541	9.53
9	A'	379	379	20.16
10	A'	346	346	10.31
11	A'	251	251	0.06
12	A"	1443	1443	12.87
13	A"	1284	1284	14.66
14	A"	1170	1170	87.48
15	A"	784	784	121.18
16	A"	392	392	3.30
17	A"	176	176	1.90
18	A"	80	80	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.221	0.000
C2	-0.373	1.097	0.000
H3	1.473	-0.033	0.000
H4	-1.443	0.909	0.000
Cl5	-0.004	-1.142	1.483
Cl6	-0.004	-1.142	-1.483
F7	-0.004	1.816	1.130
F8	-0.004	1.816	-1.130

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5296	1.0861	2.1645	1.7930	1.7930	2.3640	2.3640
C2	1.5296		2.1645	1.0861	2.7109	2.7109	1.3886	1.3886
H3	1.0861	2.1645		3.0643	2.3691	2.3691	2.6219	2.6219
H4	2.1645	1.0861	3.0643		2.9114	2.9114	2.0414	2.0414
Cl5	1.7930	2.7109	2.3691	2.9114		2.9667	2.9782	3.9463
Cl6	1.7930	2.7109	2.3691	2.9114	2.9667		3.9463	2.9782
F7	2.3640	1.3886	2.6219	2.0414	2.9782	3.9463		2.2594
F8	2.3640	1.3886	2.6219	2.0414	3.9463	2.9782	2.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.540	C1	C2	F7	108.109
C1	C2	F8	108.109	C2	C1	H3	110.540
C2	C1	Cl5	109.098	C2	C1	Cl6	109.098
H3	C1	Cl5	108.227	H3	C1	Cl6	108.227
H4	C2	F7	110.558	H4	C2	F8	110.558
Cl5	C1	Cl6	111.650	F7	C2	F8	108.887

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

using model chemistry: B2PLYP/3-21G*

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	-0.492
2	C	0.465
3	H	0.315
4	H	0.227
5	Cl	0.029
6	Cl	0.029
7	F	-0.286
8	F	-0.286

	x	y	z	Total
	-0.076	-0.036	0.000	0.084
CHELPG
AIM
ESP

	x	y	z
x	4.050	0.236	0.000
y	0.236	5.322	0.000
z	0.000	0.000	7.376

<r²>	246.135
(<r²>)^1/2	15.689

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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