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	hartrees
Energy at 0K	-836.979095
Energy at 298.15K	-836.982988
HF Energy	-836.979095
Nuclear repulsion energy	323.787315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2986	7.02
2	A'	1502	1423	27.84
3	A'	1406	1331	87.96
4	A'	1342	1271	146.64
5	A'	1242	1176	224.85
6	A'	895	848	17.40
7	A'	831	787	25.80
8	A'	650	615	27.31
9	A'	546	517	6.72
10	A'	364	344	0.44
11	A'	186	177	1.59
12	A"	3222	3051	0.00
13	A"	1380	1307	187.97
14	A"	1162	1100	71.10
15	A"	938	889	5.04
16	A"	540	511	2.20
17	A"	357	338	1.31
18	A"	94	89	3.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.866	0.489	0.000
C2	0.647	0.434	0.000
Cl3	-1.565	-1.142	0.000
H4	-1.197	1.018	0.894
H5	-1.197	1.018	-0.894
F6	1.123	1.688	0.000
F7	1.123	-0.186	1.080
F8	1.123	-0.186	-1.080

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5143	1.7741	1.0899	1.0899	2.3225	2.3618	2.3618
C2	1.5143		2.7165	2.1308	2.1308	1.3411	1.3333	1.3333
Cl3	1.7741	2.7165		2.3660	2.3660	3.9032	3.0506	3.0506
H4	1.0899	2.1308	2.3660		1.7872	2.5747	2.6204	3.2752
H5	1.0899	2.1308	2.3660	1.7872		2.5747	3.2752	2.6204
F6	2.3225	1.3411	3.9032	2.5747	2.5747		2.1634	2.1634
F7	2.3618	1.3333	3.0506	2.6204	3.2752	2.1634		2.1601
F8	2.3618	1.3333	3.0506	3.2752	2.6204	2.1634	2.1601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.704	C1	C2	F7	111.916
C1	C2	F8	111.916	C2	C1	Cl3	111.154
C2	C1	H4	108.719	C2	C1	H5	108.719
Cl3	C1	H4	109.052	Cl3	C1	H5	109.052
H4	C1	H5	110.138	F6	C2	F7	107.979
F6	C2	F8	107.979	F7	C2	F8	108.200

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

using model chemistry: M06-2X/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	-0.510
2	C	0.837
3	Cl	-0.016
4	H	0.241
5	H	0.241
6	F	-0.275
7	F	-0.259
8	F	-0.259

	x	y	z	Total
	-1.118	1.536	0.000	1.900
CHELPG
AIM
ESP

	x	y	z
x	4.519	0.846	0.000
y	0.846	5.441	0.000
z	0.000	0.000	3.934

<r²>	185.927
(<r²>)^1/2	13.635

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

using model chemistry: M06-2X/6-31G*

States and conformations

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