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	hartrees
Energy at 0K	-837.087640
Energy at 298.15K	-837.091487
HF Energy	-837.087640
Nuclear repulsion energy	323.676100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2994	8.00
2	A'	1496	1421	20.32
3	A'	1391	1321	67.80
4	A'	1320	1253	151.87
5	A'	1219	1157	241.24
6	A'	881	837	18.51
7	A'	816	775	27.67
8	A'	643	610	26.37
9	A'	536	509	6.20
10	A'	357	339	0.36
11	A'	182	173	1.60
12	A"	3222	3059	0.24
13	A"	1358	1289	174.43
14	A"	1159	1100	86.20
15	A"	934	887	6.68
16	A"	530	503	1.77
17	A"	348	330	1.29
18	A"	99	94	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.488	0.000
C2	0.654	0.425	0.000
Cl3	-1.584	-1.125	0.000
H4	-1.183	1.022	0.890
H5	-1.183	1.022	-0.890
F6	1.130	1.680	0.000
F7	1.130	-0.196	1.080
F8	1.130	-0.196	-1.080

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5123	1.7692	1.0883	1.0883	2.3166	2.3621	2.3621
C2	1.5123		2.7226	2.1271	2.1271	1.3418	1.3331	1.3331
Cl3	1.7692	2.7226		2.3587	2.3587	3.9027	3.0652	3.0652
H4	1.0883	2.1271	2.3587		1.7801	2.5639	2.6208	3.2730
H5	1.0883	2.1271	2.3587	1.7801		2.5639	3.2730	2.6208
F6	2.3166	1.3418	3.9027	2.5639	2.5639		2.1639	2.1639
F7	2.3621	1.3331	3.0652	2.6208	3.2730	2.1639		2.1594
F8	2.3621	1.3331	3.0652	3.2730	2.6208	2.1639	2.1594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.374	C1	C2	F7	112.076
C1	C2	F8	112.076	C2	C1	Cl3	111.898
C2	C1	H4	108.662	C2	C1	H5	108.662
Cl3	C1	H4	108.930	Cl3	C1	H5	108.930
H4	C1	H5	109.740	F6	C2	F7	107.988
F6	C2	F8	107.988	F7	C2	F8	108.183

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

using model chemistry: B1B95/6-31G*

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	-0.522
2	C	0.819
3	Cl	-0.015
4	H	0.243
5	H	0.243
6	F	-0.268
7	F	-0.250
8	F	-0.250

	x	y	z	Total
	-1.043	1.522	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	4.589	0.855	0.000
y	0.855	5.370	0.000
z	0.000	0.000	3.924

<r²>	186.160
(<r²>)^1/2	13.644

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

using model chemistry: B1B95/6-31G*

States and conformations

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