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	hartrees
Energy at 0K	-1197.475668
Energy at 298.15K	-1197.479093
HF Energy	-1197.475668
Nuclear repulsion energy	376.056870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3021	11.25
2	A'	3141	3009	14.56
3	A'	1429	1369	35.42
4	A'	1270	1216	1.47
5	A'	1137	1089	129.10
6	A'	1078	1032	17.06
7	A'	787	754	35.44
8	A'	565	541	8.27
9	A'	395	378	16.07
10	A'	344	329	9.24
11	A'	249	239	0.43
12	A"	1405	1346	15.47
13	A"	1269	1215	23.07
14	A"	1149	1101	141.32
15	A"	791	758	150.10
16	A"	390	374	3.19
17	A"	181	174	1.22
18	A"	77	73	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.223	0.000
C2	-0.364	1.109	0.000
H3	1.478	-0.057	0.000
H4	-1.443	0.943	0.000
Cl5	-0.005	-1.146	1.483
Cl6	-0.005	-1.146	-1.483
F7	-0.005	1.820	1.099
F8	-0.005	1.820	-1.099

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5344	1.0915	2.1797	1.7926	1.7926	2.3544	2.3544
C2	1.5344		2.1797	1.0915	2.7222	2.7222	1.3577	1.3577
H3	1.0915	2.1797		3.0871	2.3624	2.3624	2.6322	2.6322
H4	2.1797	1.0915	3.0871		2.9378	2.9378	2.0116	2.0116
Cl5	1.7926	2.7222	2.3624	2.9378		2.9653	2.9905	3.9322
Cl6	1.7926	2.7222	2.3624	2.9378	2.9653		3.9322	2.9905
F7	2.3544	1.3577	2.6322	2.0116	2.9905	3.9322		2.1983
F8	2.3544	1.3577	2.6322	2.0116	3.9322	2.9905	2.1983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.086	C1	C2	F7	108.839
C1	C2	F8	108.839	C2	C1	H3	111.086
C2	C1	Cl5	109.571	C2	C1	Cl6	109.571
H3	C1	Cl5	107.492	H3	C1	Cl6	107.492
H4	C2	F7	109.953	H4	C2	F8	109.953
Cl5	C1	Cl6	111.607	F7	C2	F8	108.105

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

using model chemistry: B3LYPultrafine/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	-0.386
2	C	0.492
3	H	0.254
4	H	0.158
5	Cl	0.008
6	Cl	0.008
7	F	-0.267
8	F	-0.267

	x	y	z	Total
	0.033	0.123	0.000	0.127
CHELPG
AIM
ESP

	x	y	z
x	4.602	0.151	0.000
y	0.151	6.025	0.000
z	0.000	0.000	7.811

<r²>	245.072
(<r²>)^1/2	15.655

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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