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	hartrees
Energy at 0K	-836.952371
Energy at 298.15K	-836.956197
HF Energy	-836.952371
Nuclear repulsion energy	321.994562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2998	8.35
2	A'	1492	1428	17.93
3	A'	1380	1320	48.34
4	A'	1305	1248	162.31
5	A'	1199	1147	243.46
6	A'	870	832	20.23
7	A'	806	771	28.21
8	A'	638	610	25.07
9	A'	532	509	5.52
10	A'	355	339	0.33
11	A'	183	175	1.55
12	A"	3202	3063	0.40
13	A"	1343	1285	159.94
14	A"	1152	1102	97.37
15	A"	929	889	8.06
16	A"	528	505	1.39
17	A"	348	333	1.39
18	A"	98	94	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.490	0.000
C2	0.663	0.422	0.000
Cl3	-1.605	-1.121	0.000
H4	-1.179	1.027	0.892
H5	-1.179	1.027	-0.892
F6	1.140	1.683	0.000
F7	1.140	-0.200	1.084
F8	1.140	-0.200	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5181	1.7782	1.0910	1.0910	2.3233	2.3725	2.3725
C2	1.5181		2.7436	2.1344	2.1344	1.3480	1.3384	1.3384
Cl3	1.7782	2.7436		2.3653	2.3653	3.9245	3.0923	3.0923
H4	1.0910	2.1344	2.3653		1.7840	2.5701	2.6316	3.2855
H5	1.0910	2.1344	2.3653	1.7840		2.5701	3.2855	2.6316
F6	2.3233	1.3480	3.9245	2.5701	2.5701		2.1731	2.1731
F7	2.3725	1.3384	3.0923	2.6316	3.2855	2.1731		2.1688
F8	2.3725	1.3384	3.0923	3.2855	2.6316	2.1731	2.1688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.170	C1	C2	F7	112.158
C1	C2	F8	112.158	C2	C1	Cl3	112.436
C2	C1	H4	108.679	C2	C1	H5	108.679
Cl3	C1	H4	108.669	Cl3	C1	H5	108.669
H4	C1	H5	109.685	F6	C2	F7	107.981
F6	C2	F8	107.981	F7	C2	F8	108.231

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

using model chemistry: B3PW91/6-31G*

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	-0.541
2	C	0.828
3	Cl	-0.017
4	H	0.247
5	H	0.247
6	F	-0.267
7	F	-0.249
8	F	-0.249

	x	y	z	Total
	-0.988	1.538	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	4.656	0.888	0.000
y	0.888	5.409	0.000
z	0.000	0.000	3.955

<r²>	188.220
(<r²>)^1/2	13.719

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

using model chemistry: B3PW91/6-31G*

States and conformations

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