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	hartrees
Energy at 0K	-826.703498
Energy at 298.15K	-826.706654
HF Energy	-826.703498
Nuclear repulsion energy	310.078904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	2972	1.90
2	A'	1591	1408	3.89
3	A'	1386	1227	9.08
4	A'	1294	1145	91.91
5	A'	1178	1042	118.27
6	A'	892	789	18.21
7	A'	809	716	9.23
8	A'	576	510	18.44
9	A'	478	423	5.34
10	A'	319	282	0.08
11	A'	153	135	1.63
12	A"	3488	3086	1.23
13	A"	1387	1227	107.72
14	A"	1176	1041	17.40
15	A"	919	813	1.04
16	A"	472	418	1.90
17	A"	311	275	1.19
18	A"	50	44	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.916	0.504	0.000
C2	0.691	0.451	0.000
Cl3	-1.632	-1.180	0.000
H4	-1.273	1.028	0.905
H5	-1.273	1.028	-0.905
F6	1.172	1.767	0.000
F7	1.172	-0.202	1.135
F8	1.172	-0.202	-1.135

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.6070	1.8301	1.1050	1.1050	2.4395	2.4785	2.4785
C2	1.6070		2.8379	2.2376	2.2376	1.4012	1.3947	1.3947
Cl3	1.8301	2.8379		2.4127	2.4127	4.0674	3.1788	3.1788
H4	1.1050	2.2376	2.4127		1.8106	2.7095	2.7458	3.4130
H5	1.1050	2.2376	2.4127	1.8106		2.7095	3.4130	2.7458
F6	2.4395	1.4012	4.0674	2.7095	2.7095		2.2724	2.2724
F7	2.4785	1.3947	3.1788	2.7458	3.4130	2.2724		2.2694
F8	2.4785	1.3947	3.1788	3.4130	2.7458	2.2724	2.2694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.178	C1	C2	F7	111.119
C1	C2	F8	111.119	C2	C1	Cl3	111.144
C2	C1	H4	109.804	C2	C1	H5	109.804
Cl3	C1	H4	108.014	Cl3	C1	H5	108.014
H4	C1	H5	110.026	F6	C2	F7	108.735
F6	C2	F8	108.735	F7	C2	F8	108.894

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

using model chemistry: B3PW91/STO-3G

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	-0.138
2	C	0.300
3	Cl	-0.142
4	H	0.121
5	H	0.121
6	F	-0.092
7	F	-0.086
8	F	-0.086

	x	y	z	Total
	0.033	1.933	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	2.439	0.758	0.000
y	0.758	3.328	0.000
z	0.000	0.000	2.016

<r²>	198.276
(<r²>)^1/2	14.081

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

using model chemistry: B3PW91/STO-3G

States and conformations

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