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	hartrees
Energy at 0K	-1197.670742
Energy at 298.15K	-1197.674173
HF Energy	-1197.670742
Nuclear repulsion energy	377.272740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3024	3.30
2	A'	3098	2982	13.37
3	A'	1404	1351	29.41
4	A'	1256	1209	1.25
5	A'	1116	1074	126.22
6	A'	1059	1020	25.14
7	A'	784	755	31.96
8	A'	567	546	6.94
9	A'	395	380	15.83
10	A'	341	328	8.10
11	A'	246	237	0.20
12	A"	1365	1314	4.67
13	A"	1227	1182	14.45
14	A"	1091	1050	168.88
15	A"	787	757	133.42
16	A"	389	375	2.27
17	A"	181	174	0.96
18	A"	78	75	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	-0.231	0.000
C2	-0.357	1.108	0.000
H3	1.466	-0.052	0.000
H4	-1.439	0.959	0.000
Cl5	-0.005	-1.147	1.473
Cl6	-0.005	-1.147	-1.473
F7	-0.005	1.823	1.093
F8	-0.005	1.823	-1.093

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5356	1.0849	2.1869	1.7806	1.7806	2.3608	2.3608
C2	1.5356		2.1608	1.0919	2.7159	2.7159	1.3531	1.3531
H3	1.0849	2.1608		3.0760	2.3523	2.3523	2.6220	2.6220
H4	2.1869	1.0919	3.0760		2.9430	2.9430	1.9993	1.9993
Cl5	1.7806	2.7159	2.3523	2.9430		2.9467	2.9940	3.9250
Cl6	1.7806	2.7159	2.3523	2.9430	2.9467		3.9250	2.9940
F7	2.3608	1.3531	2.6220	1.9993	2.9940	3.9250		2.1860
F8	2.3608	1.3531	2.6220	1.9993	3.9250	2.9940	2.1860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.561	C1	C2	F7	109.464
C1	C2	F8	109.464	C2	C1	H3	109.894
C2	C1	Cl5	109.746	C2	C1	Cl6	109.746
H3	C1	Cl5	107.868	H3	C1	Cl6	107.868
H4	C2	F7	109.254	H4	C2	F8	109.254
Cl5	C1	Cl6	111.673	F7	C2	F8	107.764

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

using model chemistry: B3LYP/Def2TZVPP

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	0.033
2	C	0.288
3	H	0.145
4	H	0.102
5	Cl	-0.089
6	Cl	-0.089
7	F	-0.195
8	F	-0.195

	x	y	z	Total
	-0.109	-0.377	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	5.837	0.106	0.000
y	0.106	7.354	0.000
z	0.000	0.000	8.981

<r²>	244.080
(<r²>)^1/2	15.623

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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