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	hartrees
Energy at 0K	-836.703804
Energy at 298.15K	-836.707500
HF Energy	-836.703804
Nuclear repulsion energy	319.327849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3009	10.94
2	A'	1427	1412	15.71
3	A'	1318	1304	36.86
4	A'	1232	1219	177.10
5	A'	1100	1088	260.17
6	A'	827	818	24.62
7	A'	767	759	31.55
8	A'	613	607	23.02
9	A'	514	509	3.93
10	A'	342	339	0.33
11	A'	178	176	1.59
12	A"	3105	3073	1.08
13	A"	1266	1253	115.92
14	A"	1089	1078	154.01
15	A"	884	874	16.60
16	A"	510	505	0.85
17	A"	337	333	1.11
18	A"	93	92	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	0.495	0.000
C2	0.667	0.419	0.000
Cl3	-1.626	-1.121	0.000
H4	-1.180	1.034	0.898
H5	-1.180	1.034	-0.898
F6	1.153	1.694	0.000
F7	1.153	-0.208	1.094
F8	1.153	-0.208	-1.094

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5223	1.7910	1.0966	1.0966	2.3370	2.3907	2.3907
C2	1.5223		2.7626	2.1432	2.1432	1.3636	1.3515	1.3515
Cl3	1.7910	2.7626		2.3765	2.3765	3.9552	3.1230	3.1230
H4	1.0966	2.1432	2.3765		1.7952	2.5847	2.6496	3.3089
H5	1.0966	2.1432	2.3765	1.7952		2.5847	3.3089	2.6496
F6	2.3370	1.3636	3.9552	2.5847	2.5847		2.1939	2.1939
F7	2.3907	1.3515	3.1230	2.6496	3.3089	2.1939		2.1882
F8	2.3907	1.3515	3.1230	3.3089	2.6496	2.1939	2.1882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.023	C1	C2	F7	112.451
C1	C2	F8	112.451	C2	C1	Cl3	112.725
C2	C1	H4	108.754	C2	C1	H5	108.754
Cl3	C1	H4	108.360	Cl3	C1	H5	108.360
H4	C1	H5	109.867	F6	C2	F7	107.806
F6	C2	F8	107.806	F7	C2	F8	108.106

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

using model chemistry: PBEPBE/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	-0.636
2	C	0.586
3	Cl	-0.027
4	H	0.288
5	H	0.288
6	F	-0.179
7	F	-0.161
8	F	-0.161

	x	y	z	Total
	-1.054	1.492	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	4.923	1.046	0.000
y	1.046	5.847	0.000
z	0.000	0.000	4.049

<r²>	191.634
(<r²>)^1/2	13.843

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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