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	hartrees
Energy at 0K	-836.959030
Energy at 298.15K	-836.962734
HF Energy	-836.959030
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3008	10.62
2	A'	1468	1439	12.15
3	A'	1338	1311	20.99
4	A'	1251	1227	179.53
5	A'	1137	1115	246.89
6	A'	825	809	18.22
7	A'	762	747	35.08
8	A'	615	603	23.49
9	A'	513	503	4.10
10	A'	342	336	0.18
11	A'	182	179	1.46
12	A"	3135	3074	2.18
13	A"	1294	1269	130.04
14	A"	1112	1090	118.29
15	A"	905	888	14.25
16	A"	510	500	0.79
17	A"	339	333	1.28
18	A"	97	95	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.496	0.000
C2	0.669	0.424	0.000
Cl3	-1.620	-1.129	0.000
H4	-1.184	1.033	0.896
H5	-1.184	1.033	-0.896
F6	1.150	1.699	0.000
F7	1.150	-0.204	1.095
F8	1.150	-0.204	-1.095

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5275	1.7957	1.0947	1.0947	2.3395	2.3911	2.3911
C2	1.5275		2.7664	2.1467	2.1467	1.3624	1.3512	1.3512
Cl3	1.7957	2.7664		2.3806	2.3806	3.9587	3.1190	3.1190
H4	1.0947	2.1467	2.3806		1.7926	2.5876	2.6491	3.3083
H5	1.0947	2.1467	2.3806	1.7926		2.5876	3.3083	2.6491
F6	2.3395	1.3624	3.9587	2.5876	2.5876		2.1958	2.1958
F7	2.3911	1.3512	3.1190	2.6491	3.3083	2.1958		2.1907
F8	2.3911	1.3512	3.1190	3.3083	2.6491	2.1958	2.1907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.681	C1	C2	F7	111.559
C1	C2	F8	111.559	C2	C1	Cl3	112.852
C2	C1	H4	108.729	C2	C1	H5	108.729
Cl3	C1	H4	108.490	Cl3	C1	H5	108.490
H4	C1	H5	109.512	F6	C2	F7	108.596
F6	C2	F8	108.596	F7	C2	F8	108.760

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

using model chemistry: B97D3/6-31G*

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	-0.483
2	C	0.796
3	Cl	-0.031
4	H	0.225
5	H	0.225
6	F	-0.256
7	F	-0.239
8	F	-0.239

	x	y	z	Total
	-0.908	1.526	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	4.843	0.949	0.000
y	0.949	5.574	0.000
z	0.000	0.000	4.063

<r²>	190.983
(<r²>)^1/2	13.820

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

using model chemistry: B97D3/6-31G*

States and conformations

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