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	hartrees
Energy at 0K	-836.987364
Energy at 298.15K	-836.991043
HF Energy	-836.987364
Nuclear repulsion energy	318.382050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3012	8.38
2	A'	1444	1419	12.00
3	A'	1322	1299	24.21
4	A'	1227	1205	171.71
5	A'	1086	1067	284.33
6	A'	813	799	26.16
7	A'	757	744	33.81
8	A'	608	598	24.09
9	A'	507	498	3.43
10	A'	340	334	0.26
11	A'	181	178	1.45
12	A"	3136	3082	0.22
13	A"	1255	1233	113.42
14	A"	1082	1063	162.24
15	A"	888	873	24.03
16	A"	505	496	0.61
17	A"	338	333	1.45
18	A"	95	93	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.496	0.000
C2	0.665	0.421	0.000
Cl3	-1.630	-1.125	0.000
H4	-1.182	1.033	0.897
H5	-1.182	1.033	-0.897
F6	1.157	1.699	0.000
F7	1.157	-0.207	1.097
F8	1.157	-0.207	-1.097

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5274	1.7945	1.0939	1.0939	2.3490	2.4019	2.4019
C2	1.5274		2.7672	2.1423	2.1423	1.3689	1.3569	1.3569
Cl3	1.7945	2.7672		2.3802	2.3802	3.9675	3.1325	3.1325
H4	1.0939	2.1423	2.3802		1.7942	2.5919	2.6548	3.3145
H5	1.0939	2.1423	2.3802	1.7942		2.5919	3.3145	2.6548
F6	2.3490	1.3689	3.9675	2.5919	2.5919		2.1992	2.1992
F7	2.4019	1.3569	3.1325	2.6548	3.3145	2.1992		2.1946
F8	2.4019	1.3569	3.1325	3.3145	2.6548	2.1992	2.1946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.065	C1	C2	F7	112.036
C1	C2	F8	112.036	C2	C1	Cl3	112.983
C2	C1	H4	108.557	C2	C1	H5	108.557
Cl3	C1	H4	108.511	Cl3	C1	H5	108.511
H4	C1	H5	109.692	F6	C2	F7	108.098
F6	C2	F8	108.098	F7	C2	F8	108.364

All results from a given calculation for CF₃CH₂Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: B97D3/6-31+G**

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	-0.471
2	C	0.764
3	Cl	0.056
4	H	0.230
5	H	0.230
6	F	-0.284
7	F	-0.262
8	F	-0.262

	x	y	z	Total
	-1.387	1.438	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	6.010	0.934	0.000
y	0.934	6.522	0.000
z	0.000	0.000	5.170

<r²>	192.728
(<r²>)^1/2	13.883

All results from a given calculation for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CF₃CH₂Cl (2,2,2-Trifluoroethyl chloride)