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	hartrees
Energy at 0K	-1196.790293
Energy at 298.15K	-1196.793606
HF Energy	-1196.790293
Nuclear repulsion energy	375.068921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3021	8.69
2	A'	3049	3005	19.44
3	A'	1372	1352	31.19
4	A'	1223	1205	0.78
5	A'	1099	1084	120.64
6	A'	1047	1032	14.73
7	A'	769	758	34.61
8	A'	549	541	7.04
9	A'	382	377	13.31
10	A'	334	329	9.64
11	A'	244	240	0.52
12	A"	1351	1331	14.23
13	A"	1226	1209	20.68
14	A"	1111	1095	138.54
15	A"	768	757	157.04
16	A"	378	372	3.33
17	A"	174	172	1.06
18	A"	73	72	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.227	0.000
C2	-0.367	1.110	0.000
H3	1.488	-0.057	0.000
H4	-1.456	0.941	0.000
Cl5	-0.004	-1.147	1.485
Cl6	-0.004	-1.147	-1.485
F7	-0.004	1.822	1.108
F8	-0.004	1.822	-1.108

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5406	1.1018	2.1914	1.7930	1.7930	2.3636	2.3636
C2	1.5406		2.1914	1.1018	2.7258	2.7258	1.3657	1.3657
H3	1.1018	2.1914		3.1079	2.3704	2.3704	2.6428	2.6428
H4	2.1914	1.1018	3.1079		2.9443	2.9443	2.0273	2.0273
Cl5	1.7930	2.7258	2.3704	2.9443		2.9703	2.9926	3.9415
Cl6	1.7930	2.7258	2.3704	2.9443	2.9703		3.9415	2.9926
F7	2.3636	1.3657	2.6428	2.0273	2.9926	3.9415		2.2153
F8	2.3636	1.3657	2.6428	2.0273	3.9415	2.9926	2.2153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.967	C1	C2	F7	108.680
C1	C2	F8	108.680	C2	C1	H3	110.967
C2	C1	Cl5	109.474	C2	C1	Cl6	109.474
H3	C1	Cl5	107.530	H3	C1	Cl6	107.530
H4	C2	F7	110.028	H4	C2	F8	110.028
Cl5	C1	Cl6	111.848	F7	C2	F8	108.399

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

using model chemistry: PBEPBE/6-31G*

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	-0.440
2	C	0.424
3	H	0.266
4	H	0.165
5	Cl	0.025
6	Cl	0.025
7	F	-0.232
8	F	-0.232

	x	y	z	Total
	0.071	0.239	0.000	0.249
CHELPG
AIM
ESP

	x	y	z
x	4.737	0.126	0.000
y	0.126	6.276	0.000
z	0.000	0.000	8.080

<r²>	245.816
(<r²>)^1/2	15.679

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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