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	hartrees
Energy at 0K	-836.608728
Energy at 298.15K	-836.612398
HF Energy	-836.608728
Nuclear repulsion energy	319.174804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3015	7.81
2	A'	1386	1378	20.57
3	A'	1288	1281	97.80
4	A'	1223	1216	115.20
5	A'	1111	1104	240.23
6	A'	828	823	23.04
7	A'	769	764	27.11
8	A'	611	608	22.27
9	A'	513	510	3.85
10	A'	341	339	0.34
11	A'	174	173	1.37
12	A"	3103	3085	0.23
13	A"	1251	1244	161.14
14	A"	1064	1058	99.98
15	A"	867	862	9.94
16	A"	506	503	1.00
17	A"	333	331	0.99
18	A"	88	87	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.859	0.495	0.000
C2	0.663	0.424	0.000
Cl3	-1.617	-1.129	0.000
H4	-1.189	1.038	0.905
H5	-1.189	1.038	-0.905
F6	1.150	1.699	0.000
F7	1.150	-0.205	1.095
F8	1.150	-0.205	-1.095

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5235	1.7919	1.1054	1.1054	2.3415	2.3923	2.3923
C2	1.5235		2.7580	2.1506	2.1506	1.3647	1.3533	1.3533
Cl3	1.7919	2.7580		2.3866	2.3866	3.9555	3.1153	3.1153
H4	1.1054	2.1506	2.3866		1.8091	2.5929	2.6552	3.3185
H5	1.1054	2.1506	2.3866	1.8091		2.5929	3.3185	2.6552
F6	2.3415	1.3647	3.9555	2.5929	2.5929		2.1962	2.1962
F7	2.3923	1.3533	3.1153	2.6552	3.3185	2.1962		2.1903
F8	2.3923	1.3533	3.1153	3.3185	2.6552	2.1962	2.1903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.205	C1	C2	F7	112.393
C1	C2	F8	112.393	C2	C1	Cl3	112.335
C2	C1	H4	108.740	C2	C1	H5	108.740
Cl3	C1	H4	108.592	Cl3	C1	H5	108.592
H4	C1	H5	109.824	F6	C2	F7	107.805
F6	C2	F8	107.805	F7	C2	F8	108.048

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.117
2	C	0.394
3	Cl	-0.081
4	H	0.101
5	H	0.101
6	F	-0.143
7	F	-0.127
8	F	-0.127

	x	y	z	Total
	-1.046	1.360	0.000	1.716
CHELPG
AIM
ESP

	x	y	z
x	4.774	0.913	0.000
y	0.913	5.598	0.000
z	0.000	0.000	4.007

<r²>	190.964
(<r²>)^1/2	13.819

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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