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	hartrees
Energy at 0K	-1196.899033
Energy at 298.15K	-1196.902525
HF Energy	-1196.899033
Nuclear repulsion energy	380.491651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3000	8.12
2	A'	3120	2986	13.85
3	A'	1414	1353	39.09
4	A'	1254	1200	5.04
5	A'	1157	1107	110.60
6	A'	1089	1042	13.79
7	A'	811	776	29.66
8	A'	585	560	7.20
9	A'	400	383	11.77
10	A'	341	326	9.97
11	A'	249	238	0.31
12	A"	1387	1328	12.66
13	A"	1236	1183	16.38
14	A"	1183	1132	140.66
15	A"	840	804	130.52
16	A"	401	383	1.57
17	A"	177	170	0.90
18	A"	74	70	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.229	0.000
C2	-0.359	1.099	0.000
H3	1.480	-0.056	0.000
H4	-1.439	0.926	0.000
Cl5	-0.006	-1.133	1.462
Cl6	-0.006	-1.133	-1.462
F7	-0.006	1.801	1.086
F8	-0.006	1.801	-1.086

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5292	1.0934	2.1713	1.7655	1.7655	2.3373	2.3373
C2	1.5292		2.1713	1.0934	2.6907	2.6907	1.3403	1.3403
H3	1.0934	2.1713		3.0793	2.3452	2.3452	2.6141	2.6141
H4	2.1713	1.0934	3.0793		2.9032	2.9032	1.9993	1.9993
Cl5	1.7655	2.6907	2.3452	2.9032		2.9230	2.9573	3.8850
Cl6	1.7655	2.6907	2.3452	2.9032	2.9230		3.8850	2.9573
F7	2.3373	1.3403	2.6141	1.9993	2.9573	3.8850		2.1714
F8	2.3373	1.3403	2.6141	1.9993	3.8850	2.9573	2.1714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.673	C1	C2	F7	108.899
C1	C2	F8	108.899	C2	C1	H3	110.673
C2	C1	Cl5	109.295	C2	C1	Cl6	109.295
H3	C1	Cl5	107.909	H3	C1	Cl6	107.909
H4	C2	F7	110.058	H4	C2	F8	110.058
Cl5	C1	Cl6	111.751	F7	C2	F8	108.199

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.146
2	C	0.184
3	H	0.219
4	H	0.136
5	Cl	-0.087
6	Cl	-0.087
7	F	-0.109
8	F	-0.109

	x	y	z	Total
	0.033	0.089	0.000	0.095
CHELPG
AIM
ESP

	x	y	z
x	5.457	0.084	0.000
y	0.084	6.843	0.000
z	0.000	0.000	8.317

<r²>	239.663
(<r²>)^1/2	15.481

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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