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	hartrees
Energy at 0K	-837.342645
Energy at 298.15K	-837.346461
HF Energy	-837.342645
Nuclear repulsion energy	321.385607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3002	7.90
2	A'	1471	1423	14.11
3	A'	1340	1296	40.20
4	A'	1260	1219	145.42
5	A'	1127	1090	262.35
6	A'	846	819	19.06
7	A'	783	758	31.62
8	A'	631	610	24.66
9	A'	528	511	3.76
10	A'	351	339	0.32
11	A'	182	176	1.21
12	A"	3165	3062	0.00
13	A"	1284	1242	125.57
14	A"	1104	1068	126.87
15	A"	908	879	16.42
16	A"	528	511	0.88
17	A"	349	338	1.42
18	A"	96	93	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	0.490	0.000
C2	0.665	0.426	0.000
Cl3	-1.608	-1.129	0.000
H4	-1.184	1.022	0.889
H5	-1.184	1.022	-0.889
F6	1.143	1.686	0.000
F7	1.143	-0.196	1.084
F8	1.143	-0.196	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5243	1.7842	1.0857	1.0857	2.3312	2.3771	2.3771
C2	1.5243		2.7542	2.1359	2.1359	1.3472	1.3382	1.3382
Cl3	1.7842	2.7542		2.3653	2.3653	3.9359	3.1008	3.1008
H4	1.0857	2.1359	2.3653		1.7776	2.5779	2.6336	3.2847
H5	1.0857	2.1359	2.3653	1.7776		2.5779	3.2847	2.6336
F6	2.3312	1.3472	3.9359	2.5779	2.5779		2.1717	2.1717
F7	2.3771	1.3382	3.1008	2.6336	3.2847	2.1717		2.1676
F8	2.3771	1.3382	3.1008	3.2847	2.6336	2.1717	2.1676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.394	C1	C2	F7	112.120
C1	C2	F8	112.120	C2	C1	Cl3	112.466
C2	C1	H4	108.676	C2	C1	H5	108.676
Cl3	C1	H4	108.553	Cl3	C1	H5	108.553
H4	C1	H5	109.901	F6	C2	F7	107.937
F6	C2	F8	107.937	F7	C2	F8	108.169

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.342
2	C	1.181
3	Cl	-0.194
4	H	0.207
5	H	0.207
6	F	-0.362
7	F	-0.349
8	F	-0.349

	x	y	z	Total
	-1.383	1.359	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	6.643	0.847	0.000
y	0.847	7.002	0.000
z	0.000	0.000	5.757

<r²>	189.716
(<r²>)^1/2	13.774

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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