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	hartrees
Energy at 0K	-1197.097113
Energy at 298.15K	-1197.100621
HF Energy	-1197.097113
Nuclear repulsion energy	378.635590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3024	9.53
2	A'	3137	3012	7.34
3	A'	1417	1361	35.96
4	A'	1265	1214	1.51
5	A'	1142	1096	132.60
6	A'	1080	1037	26.83
7	A'	804	772	32.86
8	A'	582	559	7.59
9	A'	403	387	16.80
10	A'	344	330	11.23
11	A'	251	241	0.32
12	A"	1380	1325	8.08
13	A"	1250	1200	15.34
14	A"	1130	1085	177.44
15	A"	822	790	139.51
16	A"	398	382	1.93
17	A"	183	175	1.42
18	A"	76	73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.405	-0.228	0.000
C2	-0.356	1.094	0.000
H3	1.482	-0.064	0.000
H4	-1.433	0.930	0.000
Cl5	-0.007	-1.138	1.470
Cl6	-0.007	-1.138	-1.470
F7	-0.007	1.813	1.090
F8	-0.007	1.813	-1.090

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5256	1.0898	2.1721	1.7768	1.7768	2.3500	2.3500
C2	1.5256		2.1721	1.0898	2.6953	2.6953	1.3510	1.3510
H3	1.0898	2.1721		3.0796	2.3518	2.3518	2.6314	2.6314
H4	2.1721	1.0898	3.0796		2.9101	2.9101	2.0004	2.0004
Cl5	1.7768	2.6953	2.3518	2.9101		2.9395	2.9750	3.9060
Cl6	1.7768	2.6953	2.3518	2.9101	2.9395		3.9060	2.9750
F7	2.3500	1.3510	2.6314	2.0004	2.9750	3.9060		2.1793
F8	2.3500	1.3510	2.6314	2.0004	3.9060	2.9750	2.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.206	C1	C2	F7	109.405
C1	C2	F8	109.405	C2	C1	H3	111.206
C2	C1	Cl5	109.169	C2	C1	Cl6	109.169
H3	C1	Cl5	107.839	H3	C1	Cl6	107.839
H4	C2	F7	109.615	H4	C2	F8	109.615
Cl5	C1	Cl6	111.622	F7	C2	F8	107.517

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

using model chemistry: HSEh1PBE/TZVP

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	-0.144
2	C	0.207
3	H	0.222
4	H	0.133
5	Cl	-0.041
6	Cl	-0.041
7	F	-0.168
8	F	-0.168

	x	y	z	Total
	-0.052	-0.359	0.000	0.362
CHELPG
AIM
ESP

	x	y	z
x	5.213	0.163	0.000
y	0.163	6.571	0.000
z	0.000	0.000	8.373

<r²>	242.527
(<r²>)^1/2	15.573

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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