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	hartrees
Energy at 0K	-836.954883
Energy at 298.15K	-836.958717
HF Energy	-836.954883
Nuclear repulsion energy	322.015323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2996	8.04
2	A'	1475	1414	20.03
3	A'	1370	1313	62.18
4	A'	1300	1246	152.40
5	A'	1196	1147	237.22
6	A'	869	833	19.72
7	A'	805	771	28.46
8	A'	638	611	25.10
9	A'	532	510	5.54
10	A'	355	340	0.33
11	A'	183	175	1.55
12	A"	3197	3064	0.26
13	A"	1337	1281	167.29
14	A"	1143	1096	89.90
15	A"	922	883	7.19
16	A"	527	505	1.38
17	A"	348	333	1.42
18	A"	98	93	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	0.490	0.000
C2	0.663	0.422	0.000
Cl3	-1.605	-1.121	0.000
H4	-1.178	1.027	0.892
H5	-1.178	1.027	-0.892
F6	1.140	1.683	0.000
F7	1.140	-0.201	1.084
F8	1.140	-0.201	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5175	1.7781	1.0903	1.0903	2.3231	2.3722	2.3722
C2	1.5175		2.7435	2.1331	2.1331	1.3480	1.3385	1.3385
Cl3	1.7781	2.7435		2.3645	2.3645	3.9244	3.0924	3.0924
H4	1.0903	2.1331	2.3645		1.7836	2.5694	2.6305	3.2844
H5	1.0903	2.1331	2.3645	1.7836		2.5694	3.2844	2.6305
F6	2.3231	1.3480	3.9244	2.5694	2.5694		2.1731	2.1731
F7	2.3722	1.3385	3.0924	2.6305	3.2844	2.1731		2.1686
F8	2.3722	1.3385	3.0924	3.2844	2.6305	2.1731	2.1686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.187	C1	C2	F7	112.166
C1	C2	F8	112.166	C2	C1	Cl3	112.461
C2	C1	H4	108.653	C2	C1	H5	108.653
Cl3	C1	H4	108.651	Cl3	C1	H5	108.651
H4	C1	H5	109.750	F6	C2	F7	107.976
F6	C2	F8	107.976	F7	C2	F8	108.207

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

using model chemistry: B3PW91/6-31G**

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	-0.454
2	C	0.818
3	Cl	-0.019
4	H	0.210
5	H	0.210
6	F	-0.267
7	F	-0.249
8	F	-0.249

	x	y	z	Total
	-0.999	1.536	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	4.681	0.889	0.000
y	0.889	5.432	0.000
z	0.000	0.000	3.975

<r²>	188.199
(<r²>)^1/2	13.719

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

using model chemistry: B3PW91/6-31G**

States and conformations

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