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	hartrees
Energy at 0K	-832.710005
Energy at 298.15K	-832.713717
HF Energy	-832.710005
Nuclear repulsion energy	317.465669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3052	3.34
2	A'	1516	1457	19.97
3	A'	1350	1298	12.13
4	A'	1302	1252	194.44
5	A'	1207	1160	183.78
6	A'	842	809	11.04
7	A'	749	720	28.97
8	A'	606	583	30.67
9	A'	511	491	9.75
10	A'	337	324	0.84
11	A'	174	168	2.13
12	A"	3250	3124	0.52
13	A"	1380	1326	134.41
14	A"	1141	1096	85.04
15	A"	918	883	0.74
16	A"	506	486	3.41
17	A"	332	319	1.39
18	A"	91	88	4.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.523	0.000
C2	0.650	0.449	0.000
Cl3	-1.584	-1.186	0.000
H4	-1.202	1.022	0.899
H5	-1.202	1.022	-0.899
F6	1.131	1.738	0.000
F7	1.131	-0.186	1.107
F8	1.131	-0.186	-1.107

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5032	1.8594	1.0868	1.0868	2.3251	2.3781	2.3781
C2	1.5032		2.7688	2.1369	2.1369	1.3755	1.3638	1.3638
Cl3	1.8594	2.7688		2.4152	2.4152	3.9902	3.0975	3.0975
H4	1.0868	2.1369	2.4152		1.7983	2.6002	2.6351	3.3053
H5	1.0868	2.1369	2.4152	1.7983		2.6002	3.3053	2.6351
F6	2.3251	1.3755	3.9902	2.6002	2.6002		2.2200	2.2200
F7	2.3781	1.3638	3.0975	2.6351	3.3053	2.2200		2.2136
F8	2.3781	1.3638	3.0975	3.3053	2.6351	2.2200	2.2136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.656	C1	C2	F7	112.003
C1	C2	F8	112.003	C2	C1	Cl3	110.413
C2	C1	H4	110.149	C2	C1	H5	110.149
Cl3	C1	H4	107.197	Cl3	C1	H5	107.197
H4	C1	H5	111.655	F6	C2	F7	108.273
F6	C2	F8	108.273	F7	C2	F8	108.502

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

using model chemistry: B3PW91/3-21G

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	-0.714
2	C	0.863
3	Cl	0.034
4	H	0.314
5	H	0.314
6	F	-0.276
7	F	-0.268
8	F	-0.268

	x	y	z	Total
	-1.049	1.899	0.000	2.169
CHELPG
AIM
ESP

	x	y	z
x	3.729	1.075	0.000
y	1.075	5.164	0.000
z	0.000	0.000	3.187

<r²>	192.433
(<r²>)^1/2	13.872

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

using model chemistry: B3PW91/3-21G

States and conformations

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