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	hartrees
Energy at 0K	-98.291356
Energy at 298.15K	-98.295287
HF Energy	-98.291356
Nuclear repulsion energy	145.423937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2999	6.50
2	A'	1600	1460	17.38
3	A'	1482	1352	22.37
4	A'	1386	1265	170.20
5	A'	1226	1118	279.00
6	A'	872	796	47.94
7	A'	807	736	28.08
8	A'	637	582	48.93
9	A'	527	481	14.55
10	A'	359	328	1.03
11	A'	191	175	3.42
12	A"	3382	3086	0.17
13	A"	1411	1288	122.65
14	A"	1203	1097	158.86
15	A"	990	903	19.74
16	A"	527	481	6.02
17	A"	356	325	1.55
18	A"	94	86	6.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.868	0.509	0.000
C2	0.651	0.438	0.000
Cl3	-1.623	-1.161	0.000
H4	-1.196	1.020	0.889
H5	-1.196	1.020	-0.889
F6	1.159	1.718	0.000
F7	1.159	-0.191	1.103
F8	1.159	-0.191	-1.103

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5206	1.8328	1.0763	1.0763	2.3596	2.4107	2.4107
C2	1.5206		2.7801	2.1305	2.1305	1.3766	1.3669	1.3669
Cl3	1.8328	2.7801		2.3935	2.3935	4.0032	3.1457	3.1457
H4	1.0763	2.1305	2.3935		1.7773	2.6115	2.6559	3.3126
H5	1.0763	2.1305	2.3935	1.7773		2.6115	3.3126	2.6559
F6	2.3596	1.3766	4.0032	2.6115	2.6115		2.2040	2.2040
F7	2.4107	1.3669	3.1457	2.6559	3.3126	2.2040		2.2053
F8	2.4107	1.3669	3.1457	3.3126	2.6559	2.2040	2.2053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.965	C1	C2	F7	113.093
C1	C2	F8	113.093	C2	C1	Cl3	111.668
C2	C1	H4	109.054	C2	C1	H5	109.054
Cl3	C1	H4	107.880	Cl3	C1	H5	107.880
H4	C1	H5	111.316	F6	C2	F7	106.898
F6	C2	F8	106.898	F7	C2	F8	107.539

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	-0.498
2	C	0.694
3	Cl	0.017
4	H	0.242
5	H	0.242
6	F	-0.245
7	F	-0.226
8	F	-0.226

	x	y	z	Total
	-2.173	1.920	0.000	2.899
CHELPG
AIM
ESP

	x	y	z
x	4.132	1.084	0.000
y	1.084	5.606	0.000
z	0.000	0.000	3.588

<r²>	133.313
(<r²>)^1/2	11.546

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)