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	hartrees
Energy at 0K	-737.447378
Energy at 298.15K	-737.451530
HF Energy	-737.447378
Nuclear repulsion energy	242.514839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3079	2.89
2	A'	3002	2984	1.90
3	A'	1400	1392	0.22
4	A'	1345	1337	50.19
5	A'	1204	1197	126.76
6	A'	1078	1072	178.45
7	A'	867	862	103.64
8	A'	643	639	67.54
9	A'	524	521	14.56
10	A'	405	403	5.05
11	A'	291	290	0.88
12	A"	3116	3098	1.24
13	A"	1398	1390	1.08
14	A"	1170	1163	183.25
15	A"	931	926	44.49
16	A"	411	408	0.01
17	A"	315	313	0.56
18	A"	235	234	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.363	0.002	0.000
C2	-0.823	1.440	0.000
Cl3	1.456	-0.122	0.000
F4	-0.823	-0.663	1.096
F5	-0.823	-0.663	-1.096
H6	-1.931	1.451	0.000
H7	-0.449	1.956	0.902
H8	-0.449	1.956	-0.902

	C1	C2	Cl3	F4	F5	H6	H7	H8
C1		1.5092	1.8236	1.3618	1.3618	2.1346	2.1533	2.1533
C2	1.5092		2.7630	2.3710	2.3710	1.1078	1.1047	1.1047
Cl3	1.8236	2.7630		2.5860	2.5860	3.7346	2.9598	2.9598
F4	1.3618	2.3710	2.5860		2.1914	2.6264	2.6522	3.3150
F5	1.3618	2.3710	2.5860	2.1914		2.6264	3.3150	2.6522
H6	2.1346	1.1078	3.7346	2.6264	2.6264		1.8069	1.8069
H7	2.1533	1.1047	2.9598	2.6522	3.3150	1.8069		1.8047
H8	2.1533	1.1047	2.9598	3.3150	2.6522	1.8069	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.335	C1	C2	H7	109.972
C1	C2	H8	109.972	C2	C1	Cl3	111.652
C2	C1	F4	111.250	C2	C1	F5	111.250
Cl3	C1	F4	107.663	Cl3	C1	F5	107.663
F4	C1	F5	107.148	H6	C2	H7	109.504
H6	C2	H8	109.504	H7	C2	H8	109.534

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.159
2	C	-0.012
3	Cl	-0.092
4	F	-0.128
5	F	-0.128
6	H	0.065
7	H	0.067
8	H	0.067

	x	y	z	Total
	-0.966	1.890	0.000	2.122
CHELPG
AIM
ESP

	x	y	z
x	6.359	-0.427	0.000
y	-0.427	4.471	0.000
z	0.000	0.000	4.143

<r²>	132.307
(<r²>)^1/2	11.502

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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