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	hartrees
Energy at 0K	-837.086966
Energy at 298.15K	-837.090809
HF Energy	-837.086966
Nuclear repulsion energy	322.141208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3002	10.98
2	A'	1475	1420	18.94
3	A'	1374	1323	51.78
4	A'	1287	1239	177.07
5	A'	1164	1121	277.89
6	A'	864	831	24.68
7	A'	800	771	31.04
8	A'	639	616	26.06
9	A'	536	516	5.41
10	A'	356	343	0.38
11	A'	184	177	1.72
12	A"	3185	3066	0.84
13	A"	1319	1270	143.19
14	A"	1140	1097	147.49
15	A"	918	884	12.39
16	A"	533	513	1.45
17	A"	349	336	1.18
18	A"	97	93	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	0.490	0.000
C2	0.663	0.418	0.000
Cl3	-1.613	-1.115	0.000
H4	-1.173	1.026	0.891
H5	-1.173	1.026	-0.891
F6	1.144	1.677	0.000
F7	1.144	-0.202	1.082
F8	1.144	-0.202	-1.082

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5150	1.7778	1.0888	1.0888	2.3206	2.3721	2.3721
C2	1.5150		2.7451	2.1299	2.1299	1.3474	1.3368	1.3368
Cl3	1.7778	2.7451		2.3608	2.3608	3.9245	3.0999	3.0999
H4	1.0888	2.1299	2.3608		1.7817	2.5667	2.6298	3.2820
H5	1.0888	2.1299	2.3608	1.7817		2.5667	3.2820	2.6298
F6	2.3206	1.3474	3.9245	2.5667	2.5667		2.1684	2.1684
F7	2.3721	1.3368	3.0999	2.6298	3.2820	2.1684		2.1642
F8	2.3721	1.3368	3.0999	3.2820	2.6298	2.1684	2.1642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.188	C1	C2	F7	112.414
C1	C2	F8	112.414	C2	C1	Cl3	112.714
C2	C1	H4	108.661	C2	C1	H5	108.661
Cl3	C1	H4	108.483	Cl3	C1	H5	108.483
H4	C1	H5	109.816	F6	C2	F7	107.768
F6	C2	F8	107.768	F7	C2	F8	108.090

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

using model chemistry: B3PW91/6-311G*

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	-0.642
2	C	0.664
3	Cl	-0.030
4	H	0.295
5	H	0.295
6	F	-0.206
7	F	-0.188
8	F	-0.188

	x	y	z	Total
	-1.176	1.513	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	4.653	0.988	0.000
y	0.988	5.612	0.000
z	0.000	0.000	3.874

<r²>	188.903
(<r²>)^1/2	13.744

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

using model chemistry: B3PW91/6-311G*

States and conformations

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