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	hartrees
Energy at 0K	-832.838877
Energy at 298.15K	-832.842703
HF Energy	-832.838877
Nuclear repulsion energy	321.003557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2965	4.77
2	A'	1536	1455	19.42
3	A'	1397	1323	27.93
4	A'	1342	1271	201.52
5	A'	1265	1198	181.45
6	A'	875	828	15.10
7	A'	812	769	17.45
8	A'	625	592	29.50
9	A'	524	496	12.01
10	A'	355	336	1.21
11	A'	181	172	2.10
12	A"	3193	3025	1.42
13	A"	1424	1348	142.85
14	A"	1181	1118	71.19
15	A"	951	901	0.46
16	A"	521	493	4.69
17	A"	343	325	1.15
18	A"	89	85	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.868	0.493	0.000
C2	0.638	0.440	0.000
Cl3	-1.553	-1.151	0.000
H4	-1.201	1.018	0.893
H5	-1.201	1.018	-0.893
F6	1.118	1.721	0.000
F7	1.118	-0.197	1.103
F8	1.118	-0.197	-1.103

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5070	1.7814	1.0880	1.0880	2.3349	2.3739	2.3739
C2	1.5070		2.7082	2.1246	2.1246	1.3681	1.3610	1.3610
Cl3	1.7814	2.7082		2.3723	2.3723	3.9225	3.0432	3.0432
H4	1.0880	2.1246	2.3723		1.7856	2.5823	2.6263	3.2918
H5	1.0880	2.1246	2.3723	1.7856		2.5823	3.2918	2.6263
F6	2.3349	1.3681	3.9225	2.5823	2.5823		2.2129	2.2129
F7	2.3739	1.3610	3.0432	2.6263	3.2918	2.2129		2.2057
F8	2.3739	1.3610	3.0432	3.2918	2.6263	2.2129	2.2057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.507	C1	C2	F7	111.632
C1	C2	F8	111.632	C2	C1	Cl3	110.611
C2	C1	H4	108.841	C2	C1	H5	108.841
Cl3	C1	H4	109.129	Cl3	C1	H5	109.129
H4	C1	H5	110.284	F6	C2	F7	108.355
F6	C2	F8	108.355	F7	C2	F8	108.257

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

using model chemistry: M06-2X/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	-0.601
2	C	0.891
3	Cl	0.004
4	H	0.290
5	H	0.290
6	F	-0.298
7	F	-0.289
8	F	-0.289

	x	y	z	Total
	-1.403	1.574	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	3.739	0.814	0.000
y	0.814	4.958	0.000
z	0.000	0.000	3.407

<r²>	187.797
(<r²>)^1/2	13.704

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

using model chemistry: M06-2X/3-21G*

States and conformations

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