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	hartrees
Energy at 0K	-837.031568
Energy at 298.15K	-837.035226
HF Energy	-837.031568
Nuclear repulsion energy	314.124669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3039	3.55
2	A'	1512	1455	15.68
3	A'	1359	1307	12.72
4	A'	1287	1238	171.01
5	A'	1141	1097	210.42
6	A'	823	792	23.16
7	A'	742	714	28.04
8	A'	594	572	34.25
9	A'	494	475	8.92
10	A'	333	320	0.64
11	A'	178	171	2.32
12	A"	3235	3112	0.10
13	A"	1324	1274	109.40
14	A"	1111	1069	119.57
15	A"	922	887	11.06
16	A"	494	475	2.78
17	A"	337	324	1.94
18	A"	93	89	4.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	0.516	0.000
C2	0.654	0.443	0.000
Cl3	-1.627	-1.174	0.000
H4	-1.193	1.029	0.896
H5	-1.193	1.029	-0.896
F6	1.157	1.744	0.000
F7	1.157	-0.198	1.119
F8	1.157	-0.198	-1.119

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5061	1.8602	1.0875	1.0875	2.3525	2.4060	2.4060
C2	1.5061		2.7959	2.1351	2.1351	1.3949	1.3834	1.3834
Cl3	1.8602	2.7959		2.4171	2.4171	4.0327	3.1551	3.1551
H4	1.0875	2.1351	2.4171		1.7913	2.6145	2.6603	3.3293
H5	1.0875	2.1351	2.4171	1.7913		2.6145	3.3293	2.6603
F6	2.3525	1.3949	4.0327	2.6145	2.6145		2.2406	2.2406
F7	2.4060	1.3834	3.1551	2.6603	3.3293	2.2406		2.2371
F8	2.4060	1.3834	3.1551	3.3293	2.6603	2.2406	2.2371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.316	C1	C2	F7	112.681
C1	C2	F8	112.681	C2	C1	Cl3	111.885
C2	C1	H4	109.766	C2	C1	H5	109.766
Cl3	C1	H4	107.245	Cl3	C1	H5	107.245
H4	C1	H5	110.894	F6	C2	F7	107.504
F6	C2	F8	107.504	F7	C2	F8	107.910

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

using model chemistry: B3LYP/6-31G

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	-0.497
2	C	0.799
3	Cl	0.028
4	H	0.237
5	H	0.237
6	F	-0.277
7	F	-0.264
8	F	-0.264

	x	y	z	Total
	-1.566	1.765	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	4.147	1.125	0.000
y	1.125	5.467	0.000
z	0.000	0.000	3.547

<r²>	196.898
(<r²>)^1/2	14.032

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

using model chemistry: B3LYP/6-31G

States and conformations

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