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	hartrees
Energy at 0K	-837.284476
Energy at 298.15K	-837.288292
HF Energy	-837.284476
Nuclear repulsion energy	320.823466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3005	8.90
2	A'	1465	1416	17.01
3	A'	1355	1310	46.34
4	A'	1273	1231	178.17
5	A'	1146	1108	272.51
6	A'	848	820	21.17
7	A'	782	756	35.62
8	A'	633	612	26.59
9	A'	530	512	5.26
10	A'	352	340	0.33
11	A'	184	178	1.73
12	A"	3172	3067	0.32
13	A"	1299	1256	139.40
14	A"	1119	1082	141.91
15	A"	909	879	14.10
16	A"	528	511	1.41
17	A"	348	336	1.15
18	A"	94	90	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.495	0.000
C2	0.665	0.423	0.000
Cl3	-1.620	-1.125	0.000
H4	-1.175	1.025	0.893
H5	-1.175	1.025	-0.893
F6	1.148	1.686	0.000
F7	1.148	-0.200	1.086
F8	1.148	-0.200	-1.086

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5179	1.7931	1.0875	1.0875	2.3274	2.3791	2.3791
C2	1.5179		2.7594	2.1320	2.1320	1.3525	1.3416	1.3416
Cl3	1.7931	2.7594		2.3703	2.3703	3.9450	3.1140	3.1140
H4	1.0875	2.1320	2.3703		1.7852	2.5752	2.6337	3.2883
H5	1.0875	2.1320	2.3703	1.7852		2.5752	3.2883	2.6337
F6	2.3274	1.3525	3.9450	2.5752	2.5752		2.1756	2.1756
F7	2.3791	1.3416	3.1140	2.6337	3.2883	2.1756		2.1716
F8	2.3791	1.3416	3.1140	3.2883	2.6337	2.1756	2.1716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.215	C1	C2	F7	112.463
C1	C2	F8	112.463	C2	C1	Cl3	112.635
C2	C1	H4	108.704	C2	C1	H5	108.704
Cl3	C1	H4	108.237	Cl3	C1	H5	108.237
H4	C1	H5	110.321	F6	C2	F7	107.717
F6	C2	F8	107.717	F7	C2	F8	108.059

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

using model chemistry: B3LYP/6-311G**

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	-0.361
2	C	0.625
3	Cl	-0.057
4	H	0.190
5	H	0.190
6	F	-0.208
7	F	-0.189
8	F	-0.189

	x	y	z	Total
	-1.192	1.524	0.000	1.935
CHELPG
AIM
ESP

	x	y	z
x	4.734	1.027	0.000
y	1.027	5.716	0.000
z	0.000	0.000	3.922

<r²>	190.529
(<r²>)^1/2	13.803

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

using model chemistry: B3LYP/6-311G**

States and conformations

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