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	hartrees
Energy at 0K	-837.130077
Energy at 298.15K	-837.134002
HF Energy	-837.130077
Nuclear repulsion energy	323.828382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3122	7.80
2	A'	1475	1475	33.03
3	A'	1391	1391	100.10
4	A'	1316	1316	142.12
5	A'	1215	1215	267.58
6	A'	890	890	22.41
7	A'	826	826	27.27
8	A'	651	651	28.78
9	A'	547	547	7.04
10	A'	364	364	0.54
11	A'	187	187	1.78
12	A"	3193	3193	0.11
13	A"	1346	1346	191.42
14	A"	1148	1148	104.28
15	A"	927	927	6.17
16	A"	544	544	2.37
17	A"	358	358	1.22
18	A"	93	93	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.490	0.000
C2	0.649	0.429	0.000
Cl3	-1.577	-1.134	0.000
H4	-1.186	1.017	0.894
H5	-1.186	1.017	-0.894
F6	1.128	1.681	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		1.5116	1.7741	1.0875	1.0875	2.3190	2.3623	2.3623
C2	1.5116		2.7201	2.1244	2.1244	1.3405	1.3321	1.3321
Cl3	1.7741	2.7201		2.3613	2.3613	3.9041	3.0612	3.0612
H4	1.0875	2.1244	2.3613		1.7881	2.5686	2.6161	3.2710
H5	1.0875	2.1244	2.3613	1.7881		2.5686	3.2710	2.6161
F6	2.3190	1.3405	3.9041	2.5686	2.5686		2.1591	2.1591
F7	2.3623	1.3321	3.0612	2.6161	3.2710	2.1591		2.1563
F8	2.3623	1.3321	3.0612	3.2710	2.6161	2.1591	2.1563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.645	C1	C2	F7	112.192
C1	C2	F8	112.192	C2	C1	Cl3	111.506
C2	C1	H4	108.540	C2	C1	H5	108.540
Cl3	C1	H4	108.833	Cl3	C1	H5	108.833
H4	C1	H5	110.594	F6	C2	F7	107.779
F6	C2	F8	107.779	F7	C2	F8	108.072

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	-0.442
2	C	0.656
3	Cl	-0.028
4	H	0.216
5	H	0.216
6	F	-0.218
7	F	-0.200
8	F	-0.200

	x	y	z	Total
	-1.318	1.518	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	4.537	0.960	0.000
y	0.960	5.651	0.000
z	0.000	0.000	3.834

<r²>	186.764
(<r²>)^1/2	13.666

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)