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	hartrees
Energy at 0K	-1196.936727
Energy at 298.15K	-1196.940214
HF Energy	-1196.936727
Nuclear repulsion energy	378.857862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3023	9.43
2	A'	3132	3012	12.20
3	A'	1404	1349	46.93
4	A'	1240	1192	3.80
5	A'	1148	1104	116.74
6	A'	1086	1045	29.23
7	A'	803	772	34.30
8	A'	579	557	7.57
9	A'	399	383	13.19
10	A'	342	328	11.53
11	A'	251	241	0.36
12	A"	1362	1310	18.67
13	A"	1220	1173	12.90
14	A"	1165	1120	162.56
15	A"	830	798	140.34
16	A"	398	383	1.83
17	A"	177	170	1.24
18	A"	74	72	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.401	-0.226	0.000
C2	-0.360	1.098	0.000
H3	1.487	-0.056	0.000
H4	-1.446	0.927	0.000
Cl5	-0.005	-1.137	1.467
Cl6	-0.005	-1.137	-1.467
F7	-0.005	1.809	1.091
F8	-0.005	1.809	-1.091

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5264	1.0996	2.1773	1.7743	1.7743	2.3448	2.3448
C2	1.5264		2.1773	1.0996	2.6969	2.6969	1.3501	1.3501
H3	1.0996	2.1773		3.0935	2.3558	2.3558	2.6262	2.6262
H4	2.1773	1.0996	3.0935		2.9140	2.9140	2.0109	2.0109
Cl5	1.7743	2.6969	2.3558	2.9140		2.9342	2.9708	3.9024
Cl6	1.7743	2.6969	2.3558	2.9140	2.9342		3.9024	2.9708
F7	2.3448	1.3501	2.6262	2.0109	2.9708	3.9024		2.1821
F8	2.3448	1.3501	2.6262	2.0109	3.9024	2.9708	2.1821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.976	C1	C2	F7	109.053
C1	C2	F8	109.053	C2	C1	H3	110.976
C2	C1	Cl5	109.354	C2	C1	Cl6	109.354
H3	C1	Cl5	107.799	H3	C1	Cl6	107.799
H4	C2	F7	109.931	H4	C2	F8	109.931
Cl5	C1	Cl6	111.552	F7	C2	F8	107.831

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.232
2	C	0.465
3	H	0.144
4	H	0.052
5	Cl	-0.026
6	Cl	-0.026
7	F	-0.188
8	F	-0.188

	x	y	z	Total
	-0.032	-0.102	0.000	0.107
CHELPG
AIM
ESP

	x	y	z
x	4.570	0.138	0.000
y	0.138	5.856	0.000
z	0.000	0.000	7.647

<r²>	241.637
(<r²>)^1/2	15.545

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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