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	hartrees
Energy at 0K	-837.127958
Energy at 298.15K	-837.131873
HF Energy	-837.127958
Nuclear repulsion energy	323.807637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	8.78
2	A'	1490	1490	29.95
3	A'	1399	1399	87.03
4	A'	1320	1320	151.54
5	A'	1218	1218	274.19
6	A'	890	890	22.72
7	A'	826	826	27.24
8	A'	651	651	28.75
9	A'	547	547	6.99
10	A'	364	364	0.53
11	A'	187	187	1.81
12	A"	3202	3202	0.00
13	A"	1354	1354	182.15
14	A"	1157	1157	114.24
15	A"	932	932	6.76
16	A"	544	544	2.38
17	A"	359	359	1.20
18	A"	94	94	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.490	0.000
C2	0.650	0.429	0.000
Cl3	-1.577	-1.134	0.000
H4	-1.189	1.017	0.893
H5	-1.189	1.017	-0.893
F6	1.128	1.682	0.000
F7	1.128	-0.189	1.078
F8	1.128	-0.189	-1.078

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5120	1.7742	1.0876	1.0876	2.3191	2.3622	2.3622
C2	1.5120		2.7206	2.1266	2.1266	1.3405	1.3319	1.3319
Cl3	1.7742	2.7206		2.3612	2.3612	3.9044	3.0615	3.0615
H4	1.0876	2.1266	2.3612		1.7856	2.5703	2.6187	3.2723
H5	1.0876	2.1266	2.3612	1.7856		2.5703	3.2723	2.6187
F6	2.3191	1.3405	3.9044	2.5703	2.5703		2.1592	2.1592
F7	2.3622	1.3319	3.0615	2.6187	3.2723	2.1592		2.1564
F8	2.3622	1.3319	3.0615	3.2723	2.6187	2.1592	2.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.632	C1	C2	F7	112.175
C1	C2	F8	112.175	C2	C1	Cl3	111.516
C2	C1	H4	108.682	C2	C1	H5	108.682
Cl3	C1	H4	108.810	Cl3	C1	H5	108.810
H4	C1	H5	110.342	F6	C2	F7	107.793
F6	C2	F8	107.793	F7	C2	F8	108.094

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

using model chemistry: M06-2X/6-311G*

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	-0.656
2	C	0.689
3	Cl	-0.016
4	H	0.301
5	H	0.301
6	F	-0.217
7	F	-0.201
8	F	-0.201

	x	y	z	Total
	-1.302	1.530	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	4.499	0.957	0.000
y	0.957	5.628	0.000
z	0.000	0.000	3.816

<r²>	186.813
(<r²>)^1/2	13.668

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

using model chemistry: M06-2X/6-311G*

States and conformations

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