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	hartrees
Energy at 0K	-98.451461
Energy at 298.15K	-98.455566
HF Energy	-98.451461
Nuclear repulsion energy	148.779945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	2978	15.65
2	A'	1614	1458	26.57
3	A'	1515	1368	64.27
4	A'	1411	1274	170.72
5	A'	1306	1180	328.81
6	A'	931	841	29.63
7	A'	864	781	38.18
8	A'	688	622	37.57
9	A'	577	521	9.43
10	A'	381	345	0.34
11	A'	198	179	2.23
12	A"	3371	3045	3.53
13	A"	1446	1306	219.55
14	A"	1245	1124	104.65
15	A"	1005	908	11.56
16	A"	577	521	3.43
17	A"	374	338	1.05
18	A"	104	94	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.493	0.000
C2	0.662	0.424	0.000
Cl3	-1.601	-1.127	0.000
H4	-1.183	1.020	0.886
H5	-1.183	1.020	-0.886
F6	1.140	1.666	0.000
F7	1.140	-0.188	1.070
F8	1.140	-0.188	-1.070

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5251	1.7805	1.0793	1.0793	2.3205	2.3700	2.3700
C2	1.5251		2.7429	2.1310	2.1310	1.3311	1.3225	1.3225
Cl3	1.7805	2.7429		2.3594	2.3594	3.9132	3.0882	3.0882
H4	1.0793	2.1310	2.3594		1.7718	2.5688	2.6244	3.2680
H5	1.0793	2.1310	2.3594	1.7718		2.5688	3.2680	2.6244
F6	2.3205	1.3311	3.9132	2.5688	2.5688		2.1411	2.1411
F7	2.3700	1.3225	3.0882	2.6244	3.2680	2.1411		2.1403
F8	2.3700	1.3225	3.0882	3.2680	2.6244	2.1411	2.1403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.478	C1	C2	F7	112.473
C1	C2	F8	112.473	C2	C1	Cl3	111.919
C2	C1	H4	108.601	C2	C1	H5	108.601
Cl3	C1	H4	108.694	Cl3	C1	H5	108.694
H4	C1	H5	110.332	F6	C2	F7	107.579
F6	C2	F8	107.579	F7	C2	F8	108.036

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

using model chemistry: HF/CEP-121G*

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	-0.358
2	C	0.831
3	Cl	-0.133
4	H	0.224
5	H	0.224
6	F	-0.272
7	F	-0.257
8	F	-0.257

	x	y	z	Total
	-1.429	1.637	0.000	2.173
CHELPG
AIM
ESP

	x	y	z
x	4.712	0.826	0.000
y	0.826	5.559	0.000
z	0.000	0.000	4.070

<r²>	127.830
(<r²>)^1/2	11.306

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

using model chemistry: HF/CEP-121G*

States and conformations

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