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	hartrees
Energy at 0K	-734.247525
Energy at 298.15K	-734.251778
HF Energy	-734.247525
Nuclear repulsion energy	242.932876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3036	1.61
2	A'	3114	2957	0.63
3	A'	1543	1466	1.90
4	A'	1485	1411	37.03
5	A'	1262	1198	144.97
6	A'	1171	1112	149.14
7	A'	910	864	116.02
8	A'	641	609	84.81
9	A'	515	489	18.85
10	A'	409	388	3.49
11	A'	306	291	0.47
12	A"	3221	3059	0.54
13	A"	1550	1472	4.14
14	A"	1290	1225	143.39
15	A"	1034	982	25.88
16	A"	402	382	0.37
17	A"	318	302	1.08
18	A"	264	250	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.357	-0.004	0.000
C2	-0.817	1.423	0.000
Cl3	1.445	-0.106	0.000
F4	-0.817	-0.667	1.112
F5	-0.817	-0.667	-1.112
H6	-1.910	1.435	0.000
H7	-0.450	1.930	0.892
H8	-0.450	1.930	-0.892

	C1	C2	Cl3	F4	F5	H6	H7	H8
C1		1.4994	1.8044	1.3744	1.3744	2.1172	2.1315	2.1315
C2	1.4994		2.7303	2.3677	2.3677	1.0931	1.0892	1.0892
Cl3	1.8044	2.7303		2.5822	2.5822	3.6918	2.9208	2.9208
F4	1.3744	2.3677	2.5822		2.2247	2.6171	2.6319	3.3006
F5	1.3744	2.3677	2.5822	2.2247		2.6171	3.3006	2.6319
H6	2.1172	1.0931	3.6918	2.6171	2.6171		1.7809	1.7809
H7	2.1315	1.0892	2.9208	2.6319	3.3006	1.7809		1.7833
H8	2.1315	1.0892	2.9208	3.3006	2.6319	1.7809	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	108.481	C1	C2	H7	109.838
C1	C2	H8	109.838	C2	C1	Cl3	111.127
C2	C1	F4	110.877	C2	C1	F5	110.877
Cl3	C1	F4	107.881	Cl3	C1	F5	107.881
F4	C1	F5	108.063	H6	C2	H7	109.383
H6	C2	H8	109.383	H7	C2	H8	109.894

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

using model chemistry: mPW1PW91/3-21G*

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	0.449
2	C	-0.692
3	Cl	-0.005
4	F	-0.274
5	F	-0.274
6	H	0.268
7	H	0.264
8	H	0.264

	x	y	z	Total
	-0.894	2.178	0.000	2.354
CHELPG
AIM
ESP

	x	y	z
x	5.639	-0.316	0.000
y	-0.316	3.700	0.000
z	0.000	0.000	3.666

<r²>	131.702
(<r²>)^1/2	11.476

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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