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	hartrees
Energy at 0K	-832.720704
Energy at 298.15K	-832.724281
HF Energy	-832.720704
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3065	3.37
2	A'	1492	1467	13.94
3	A'	1306	1284	1.75
4	A'	1243	1222	191.68
5	A'	1142	1123	185.20
6	A'	800	787	10.54
7	A'	705	693	32.06
8	A'	582	572	29.40
9	A'	492	484	7.68
10	A'	323	318	0.55
11	A'	172	169	2.05
12	A"	3194	3140	0.07
13	A"	1329	1307	116.70
14	A"	1095	1076	96.60
15	A"	894	879	2.24
16	A"	488	480	2.48
17	A"	323	318	1.23
18	A"	90	89	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	0.533	0.000
C2	0.657	0.451	0.000
Cl3	-1.599	-1.197	0.000
H4	-1.206	1.029	0.904
H5	-1.206	1.029	-0.904
F6	1.140	1.756	0.000
F7	1.140	-0.190	1.118
F8	1.140	-0.190	-1.118

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5127	1.8843	1.0898	1.0898	2.3384	2.3969	2.3969
C2	1.5127		2.7945	2.1498	2.1498	1.3911	1.3764	1.3764
Cl3	1.8843	2.7945		2.4348	2.4348	4.0279	3.1254	3.1254
H4	1.0898	2.1498	2.4348		1.8085	2.6169	2.6518	3.3282
H5	1.0898	2.1498	2.4348	1.8085		2.6169	3.3282	2.6518
F6	2.3384	1.3911	4.0279	2.6169	2.6169		2.2442	2.2442
F7	2.3969	1.3764	3.1254	2.6518	3.3282	2.2442		2.2368
F8	2.3969	1.3764	3.1254	3.3282	2.6518	2.2442	2.2368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	106.991	C1	C2	F7	110.859
C1	C2	F8	110.859	C2	C1	Cl3	111.964
C2	C1	H4	108.753	C2	C1	H5	108.753
Cl3	C1	H4	108.694	Cl3	C1	H5	108.694
H4	C1	H5	109.971	F6	C2	F7	109.404
F6	C2	F8	109.404	F7	C2	F8	109.282

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

using model chemistry: B97D3/3-21G

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	-0.652
2	C	0.814
3	Cl	0.013
4	H	0.295
5	H	0.295
6	F	-0.260
7	F	-0.252
8	F	-0.252

	x	y	z	Total
	-0.915	1.903	0.000	2.112
CHELPG
AIM
ESP

	x	y	z
x	3.953	1.164	0.000
y	1.164	5.354	0.000
z	0.000	0.000	3.296

<r²>	195.413
(<r²>)^1/2	13.979

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

using model chemistry: B97D3/3-21G

States and conformations

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