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	hartrees
Energy at 0K	-734.188513
Energy at 298.15K	-734.192627
HF Energy	-734.188513
Nuclear repulsion energy	238.112041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	1.35
2	A'	3085	2977	1.84
3	A'	1542	1488	2.04
4	A'	1482	1430	29.42
5	A'	1264	1219	165.51
6	A'	1152	1112	136.82
7	A'	884	853	122.21
8	A'	610	589	92.08
9	A'	505	487	26.84
10	A'	366	353	11.83
11	A'	287	277	0.17
12	A"	3196	3084	0.50
13	A"	1547	1492	1.91
14	A"	1299	1253	159.75
15	A"	1034	998	27.27
16	A"	385	372	0.57
17	A"	295	284	1.78
18	A"	258	249	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	-0.012	0.000
C2	-0.845	1.426	0.000
Cl3	1.510	-0.089	0.000
F4	-0.845	-0.682	1.114
F5	-0.845	-0.682	-1.114
H6	-1.939	1.469	0.000
H7	-0.463	1.922	0.892
H8	-0.463	1.922	-0.892

	C1	C2	Cl3	F4	F5	H6	H7	H8
C1		1.4991	1.9321	1.3683	1.3683	2.1210	2.1296	2.1296
C2	1.4991		2.8006	2.3848	2.3848	1.0951	1.0894	1.0894
Cl3	1.9321	2.8006		2.6720	2.6720	3.7850	2.9554	2.9554
F4	1.3683	2.3848	2.6720		2.2290	2.6584	2.6413	3.3094
F5	1.3683	2.3848	2.6720	2.2290		2.6584	3.3094	2.6413
H6	2.1210	1.0951	3.7850	2.6584	2.6584		1.7831	1.7831
H7	2.1296	1.0894	2.9554	2.6413	3.3094	1.7831		1.7837
H8	2.1296	1.0894	2.9554	3.3094	2.6413	1.7831	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.688	C1	C2	H7	109.702
C1	C2	H8	109.702	C2	C1	Cl3	108.759
C2	C1	F4	112.473	C2	C1	F5	112.473
Cl3	C1	F4	106.874	Cl3	C1	F5	106.874
F4	C1	F5	109.083	H6	C2	H7	109.417
H6	C2	H8	109.417	H7	C2	H8	109.893

All results from a given calculation for CH₃CF₂Cl (1-Chloro-1,1-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	0.425
2	C	-0.611
3	Cl	-0.050
4	F	-0.249
5	F	-0.249
6	H	0.242
7	H	0.247
8	H	0.247

	x	y	z	Total
	-1.853	2.169	0.000	2.853
CHELPG
AIM
ESP

	x	y	z
x	6.186	-0.352	0.000
y	-0.352	3.442	0.000
z	0.000	0.000	3.407

<r²>	137.284
(<r²>)^1/2	11.717

All results from a given calculation for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CF₂Cl (1-Chloro-1,1-Difluoroethane)