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	hartrees
Energy at 0K	-837.096197
Energy at 298.15K	-837.099790
HF Energy	-837.096197
Nuclear repulsion energy	316.001745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3023	6.73
2	A'	1432	1425	10.81
3	A'	1300	1293	16.08
4	A'	1204	1198	171.05
5	A'	1050	1045	274.93
6	A'	796	792	25.18
7	A'	740	736	34.14
8	A'	594	591	24.06
9	A'	496	493	3.16
10	A'	333	331	0.29
11	A'	176	175	1.46
12	A"	3106	3089	0.02
13	A"	1233	1226	98.76
14	A"	1054	1049	163.71
15	A"	873	869	28.89
16	A"	494	492	0.56
17	A"	333	331	1.46
18	A"	92	91	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	0.502	0.000
C2	0.667	0.425	0.000
Cl3	-1.643	-1.137	0.000
H4	-1.188	1.037	0.901
H5	-1.188	1.037	-0.901
F6	1.166	1.712	0.000
F7	1.166	-0.207	1.105
F8	1.166	-0.207	-1.105

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5318	1.8153	1.0970	1.0970	2.3625	2.4164	2.4164
C2	1.5318		2.7890	2.1508	2.1508	1.3803	1.3672	1.3672
Cl3	1.8153	2.7890		2.3972	2.3972	4.0014	3.1588	3.1588
H4	1.0970	2.1508	2.3972		1.8012	2.6090	2.6701	3.3331
H5	1.0970	2.1508	2.3972	1.8012		2.6090	3.3331	2.6701
F6	2.3625	1.3803	4.0014	2.6090	2.6090		2.2143	2.2143
F7	2.4164	1.3672	3.1588	2.6701	3.3331	2.2143		2.2096
F8	2.4164	1.3672	3.1588	3.3331	2.6701	2.2143	2.2096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.332	C1	C2	F7	112.806
C1	C2	F8	112.806	C2	C1	Cl3	112.598
C2	C1	H4	108.674	C2	C1	H5	108.674
Cl3	C1	H4	108.263	Cl3	C1	H5	108.263
H4	C1	H5	110.368	F6	C2	F7	107.404
F6	C2	F8	107.404	F7	C2	F8	107.823

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

using model chemistry: BLYP/6-31+G**

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	-0.442
2	C	0.773
3	Cl	0.041
4	H	0.218
5	H	0.218
6	F	-0.284
7	F	-0.262
8	F	-0.262

	x	y	z	Total
	-1.453	1.429	0.000	2.038
CHELPG
AIM
ESP

	x	y	z
x	6.230	0.983	0.000
y	0.983	6.743	0.000
z	0.000	0.000	5.335

<r²>	195.754
(<r²>)^1/2	13.991

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

using model chemistry: BLYP/6-31+G**

States and conformations

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