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	hartrees
Energy at 0K	-1191.795131
Energy at 298.15K	-1191.798494
HF Energy	-1191.795131
Nuclear repulsion energy	374.068602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3049	2.81
2	A'	3146	3026	21.58
3	A'	1439	1385	20.89
4	A'	1287	1238	0.53
5	A'	1107	1065	100.74
6	A'	1047	1007	20.66
7	A'	763	734	30.42
8	A'	537	517	9.10
9	A'	376	361	19.18
10	A'	342	329	9.58
11	A'	247	237	0.09
12	A"	1420	1366	11.51
13	A"	1264	1216	14.65
14	A"	1155	1111	91.87
15	A"	761	732	132.45
16	A"	386	371	4.29
17	A"	175	168	1.79
18	A"	79	76	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	-0.219	0.000
C2	-0.374	1.101	0.000
H3	1.474	-0.031	0.000
H4	-1.446	0.913	0.000
Cl5	-0.004	-1.144	1.489
Cl6	-0.004	-1.144	-1.489
F7	-0.004	1.817	1.129
F8	-0.004	1.817	-1.129

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5316	1.0885	2.1675	1.7990	1.7990	2.3639	2.3639
C2	1.5316		2.1675	1.0885	2.7189	2.7189	1.3876	1.3876
H3	1.0885	2.1675		3.0693	2.3747	2.3747	2.6224	2.6224
H4	2.1675	1.0885	3.0693		2.9201	2.9201	2.0430	2.0430
Cl5	1.7990	2.7189	2.3747	2.9201		2.9783	2.9826	3.9525
Cl6	1.7990	2.7189	2.3747	2.9201	2.9783		3.9525	2.9826
F7	2.3639	1.3876	2.6224	2.0430	2.9826	3.9525		2.2585
F8	2.3639	1.3876	2.6224	2.0430	3.9525	2.9826	2.2585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.498	C1	C2	F7	108.047
C1	C2	F8	108.047	C2	C1	H3	110.498
C2	C1	Cl5	109.181	C2	C1	Cl6	109.181
H3	C1	Cl5	108.116	H3	C1	Cl6	108.116
H4	C2	F7	110.615	H4	C2	F8	110.615
Cl5	C1	Cl6	111.742	F7	C2	F8	108.936

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

using model chemistry: B3LYP/3-21G*

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	-0.502
2	C	0.433
3	H	0.315
4	H	0.228
5	Cl	0.034
6	Cl	0.034
7	F	-0.270
8	F	-0.270

	x	y	z	Total
	-0.054	0.032	0.000	0.063
CHELPG
AIM
ESP

	x	y	z
x	4.106	0.217	0.000
y	0.217	5.460	0.000
z	0.000	0.000	7.536

<r²>	246.814
(<r²>)^1/2	15.710

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

using model chemistry: B3LYP/3-21G*

States and conformations

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