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	hartrees
Energy at 0K	-824.683065
Energy at 298.15K	-824.686621
HF Energy	-824.683065
Nuclear repulsion energy	315.851353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	2953	4.67
2	A'	1740	1421	5.00
3	A'	1574	1285	9.47
4	A'	1495	1221	65.03
5	A'	1366	1116	109.71
6	A'	1000	817	21.09
7	A'	901	736	7.92
8	A'	632	516	33.05
9	A'	524	428	11.77
10	A'	361	295	0.27
11	A'	173	141	1.95
12	A"	3745	3058	4.76
13	A"	1579	1290	85.32
14	A"	1307	1067	5.51
15	A"	1029	840	0.40
16	A"	516	421	5.56
17	A"	350	285	1.09
18	A"	61	50	4.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.911	0.492	0.000
C2	0.664	0.456	0.000
Cl3	-1.583	-1.182	0.000
H4	-1.266	1.009	0.893
H5	-1.266	1.009	-0.893
F6	1.146	1.743	0.000
F7	1.146	-0.183	1.112
F8	1.146	-0.183	-1.112

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5762	1.8044	1.0904	1.0904	2.4071	2.4340	2.4340
C2	1.5762		2.7816	2.1973	2.1973	1.3734	1.3701	1.3701
Cl3	1.8044	2.7816		2.3870	2.3870	4.0002	3.1117	3.1117
H4	1.0904	2.1973	2.3870		1.7850	2.6740	2.6989	3.3548
H5	1.0904	2.1973	2.3870	1.7850		2.6740	3.3548	2.6989
F6	2.4071	1.3734	4.0002	2.6740	2.6740		2.2238	2.2238
F7	2.4340	1.3701	3.1117	2.6989	3.3548	2.2238		2.2243
F8	2.4340	1.3701	3.1117	3.3548	2.6989	2.2238	2.2243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.196	C1	C2	F7	111.212
C1	C2	F8	111.212	C2	C1	Cl3	110.554
C2	C1	H4	109.627	C2	C1	H5	109.627
Cl3	C1	H4	108.567	Cl3	C1	H5	108.567
H4	C1	H5	109.879	F6	C2	F7	108.303
F6	C2	F8	108.303	F7	C2	F8	108.526

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

using model chemistry: HF/STO-3G

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	-0.096
2	C	0.441
3	Cl	-0.146
4	H	0.114
5	H	0.114
6	F	-0.146
7	F	-0.141
8	F	-0.141

	x	y	z	Total
	-0.443	2.008	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	2.140	0.676	0.000
y	0.676	3.144	0.000
z	0.000	0.000	1.840

<r²>	192.292
(<r²>)^1/2	13.867

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

using model chemistry: HF/STO-3G

States and conformations

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