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	hartrees
Energy at 0K	-837.088607
Energy at 298.15K	-837.092455
HF Energy	-837.088607
Nuclear repulsion energy	322.331295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2991	6.79
2	A'	1477	1405	20.12
3	A'	1379	1313	61.32
4	A'	1292	1230	140.51
5	A'	1176	1119	280.39
6	A'	872	830	26.72
7	A'	812	772	25.22
8	A'	639	608	26.41
9	A'	533	507	5.43
10	A'	357	340	0.46
11	A'	183	174	1.55
12	A"	3216	3061	0.13
13	A"	1316	1253	163.25
14	A"	1140	1085	123.34
15	A"	922	877	11.15
16	A"	528	503	1.48
17	A"	350	333	1.52
18	A"	98	93	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.489	0.000
C2	0.657	0.420	0.000
Cl3	-1.604	-1.118	0.000
H4	-1.177	1.026	0.892
H5	-1.177	1.026	-0.892
F6	1.142	1.679	0.000
F7	1.142	-0.201	1.083
F8	1.142	-0.201	-1.083

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5149	1.7719	1.0891	1.0891	2.3257	2.3750	2.3750
C2	1.5149		2.7343	2.1267	2.1267	1.3488	1.3390	1.3390
Cl3	1.7719	2.7343		2.3610	2.3610	3.9191	3.0905	3.0905
H4	1.0891	2.1267	2.3610		1.7835	2.5681	2.6296	3.2828
H5	1.0891	2.1267	2.3610	1.7835		2.5681	3.2828	2.6296
F6	2.3257	1.3488	3.9191	2.5681	2.5681		2.1691	2.1691
F7	2.3750	1.3390	3.0905	2.6296	3.2828	2.1691		2.1654
F8	2.3750	1.3390	3.0905	3.2828	2.6296	2.1691	2.1654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.473	C1	C2	F7	112.504
C1	C2	F8	112.504	C2	C1	Cl3	112.349
C2	C1	H4	108.405	C2	C1	H5	108.405
Cl3	C1	H4	108.869	Cl3	C1	H5	108.869
H4	C1	H5	109.928	F6	C2	F7	107.612
F6	C2	F8	107.612	F7	C2	F8	107.915

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

using model chemistry: mPW1PW91/6-31+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	-0.512
2	C	0.789
3	Cl	0.072
4	H	0.246
5	H	0.246
6	F	-0.296
7	F	-0.273
8	F	-0.273

	x	y	z	Total
	-1.431	1.460	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	5.613	0.854	0.000
y	0.854	6.174	0.000
z	0.000	0.000	4.893

<r²>	188.544
(<r²>)^1/2	13.731

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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