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	hartrees
Energy at 0K	-1197.018478
Energy at 298.15K	-1197.021960
HF Energy	-1196.657242
Nuclear repulsion energy	378.928377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3011	8.40
2	A'	3140	2999	12.35
3	A'	1424	1360	35.37
4	A'	1262	1206	2.14
5	A'	1150	1098	113.07
6	A'	1086	1037	16.53
7	A'	802	766	29.97
8	A'	578	552	7.42
9	A'	398	380	12.98
10	A'	342	326	9.34
11	A'	249	237	0.25
12	A"	1401	1338	10.29
13	A"	1246	1190	19.14
14	A"	1164	1112	138.10
15	A"	824	787	128.86
16	A"	398	380	1.82
17	A"	180	172	0.98
18	A"	75	71	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.403	-0.225	0.000
C2	-0.361	1.101	0.000
H3	1.479	-0.055	0.000
H4	-1.438	0.931	0.000
Cl5	-0.006	-1.137	1.470
Cl6	-0.006	-1.137	-1.470
F7	-0.006	1.807	1.090
F8	-0.006	1.807	-1.090

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5308	1.0901	2.1733	1.7769	1.7769	2.3418	2.3418
C2	1.5308		2.1733	1.0901	2.7010	2.7010	1.3461	1.3461
H3	1.0901	2.1733		3.0789	2.3529	2.3529	2.6187	2.6187
H4	2.1733	1.0901	3.0789		2.9129	2.9129	2.0016	2.0016
Cl5	1.7769	2.7010	2.3529	2.9129		2.9395	2.9678	3.9008
Cl6	1.7769	2.7010	2.3529	2.9129	2.9395		3.9008	2.9678
F7	2.3418	1.3461	2.6187	2.0016	2.9678	3.9008		2.1799
F8	2.3418	1.3461	2.6187	2.0016	3.9008	2.9678	2.1799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.919	C1	C2	F7	108.809
C1	C2	F8	108.809	C2	C1	H3	110.919
C2	C1	Cl5	109.263	C2	C1	Cl6	109.263
H3	C1	Cl5	107.892	H3	C1	Cl6	107.892
H4	C2	F7	110.049	H4	C2	F8	110.049
Cl5	C1	Cl6	111.609	F7	C2	F8	108.142

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.099
2	C	0.219
3	H	0.203
4	H	0.126
5	Cl	-0.101
6	Cl	-0.101
7	F	-0.124
8	F	-0.124

	x	y	z	Total
	0.014	0.061	0.000	0.062
CHELPG
AIM
ESP

	x	y	z
x	5.411	0.101	0.000
y	0.101	6.811	0.000
z	0.000	0.000	8.342

<r²>	241.656
(<r²>)^1/2	15.545

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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