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	hartrees
Energy at 0K	-837.327153
Energy at 298.15K	-837.330971
HF Energy	-837.327153
Nuclear repulsion energy	320.697932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3005	6.93
2	A'	1473	1422	14.62
3	A'	1352	1305	35.81
4	A'	1266	1223	175.73
5	A'	1129	1090	281.39
6	A'	845	816	20.48
7	A'	783	756	32.86
8	A'	634	612	26.42
9	A'	531	513	4.67
10	A'	351	339	0.35
11	A'	183	177	1.70
12	A"	3177	3067	0.05
13	A"	1290	1246	134.93
14	A"	1109	1070	145.24
15	A"	910	878	18.15
16	A"	532	513	1.11
17	A"	352	340	1.29
18	A"	93	90	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.496	0.000
C2	0.660	0.426	0.000
Cl3	-1.613	-1.134	0.000
H4	-1.181	1.025	0.892
H5	-1.181	1.025	-0.892
F6	1.147	1.690	0.000
F7	1.147	-0.195	1.086
F8	1.147	-0.195	-1.086

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5185	1.7965	1.0864	1.0864	2.3323	2.3815	2.3815
C2	1.5185		2.7571	2.1314	2.1314	1.3537	1.3426	1.3426
Cl3	1.7965	2.7571		2.3754	2.3754	3.9482	3.1109	3.1109
H4	1.0864	2.1314	2.3754		1.7833	2.5798	2.6355	3.2892
H5	1.0864	2.1314	2.3754	1.7833		2.5798	3.2892	2.6355
F6	2.3323	1.3537	3.9482	2.5798	2.5798		2.1753	2.1753
F7	2.3815	1.3426	3.1109	2.6355	3.2892	2.1753		2.1717
F8	2.3815	1.3426	3.1109	3.2892	2.6355	2.1753	2.1717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.456	C1	C2	F7	112.542
C1	C2	F8	112.542	C2	C1	Cl3	112.283
C2	C1	H4	108.683	C2	C1	H5	108.683
Cl3	C1	H4	108.440	Cl3	C1	H5	108.440
H4	C1	H5	110.311	F6	C2	F7	107.560
F6	C2	F8	107.560	F7	C2	F8	107.952

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

using model chemistry: B3LYP/TZVP

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	-0.254
2	C	0.440
3	Cl	-0.077
4	H	0.179
5	H	0.179
6	F	-0.166
7	F	-0.150
8	F	-0.150

	x	y	z	Total
	-1.473	1.437	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	5.229	0.911	0.000
y	0.911	6.046	0.000
z	0.000	0.000	4.515

<r²>	190.668
(<r²>)^1/2	13.808

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

using model chemistry: B3LYP/TZVP

States and conformations

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