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	hartrees
Energy at 0K	-837.064093
Energy at 298.15K	-837.067954
HF Energy	-837.064093
Nuclear repulsion energy	322.929869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2990	8.18
2	A'	1501	1423	19.81
3	A'	1394	1321	57.27
4	A'	1319	1251	157.64
5	A'	1215	1153	243.16
6	A'	881	835	20.49
7	A'	817	774	27.33
8	A'	644	611	25.69
9	A'	538	510	5.90
10	A'	359	340	0.35
11	A'	185	175	1.58
12	A"	3221	3055	0.25
13	A"	1357	1287	167.91
14	A"	1163	1102	92.40
15	A"	936	888	7.25
16	A"	532	505	1.58
17	A"	350	332	1.37
18	A"	99	94	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.489	0.000
C2	0.660	0.423	0.000
Cl3	-1.597	-1.121	0.000
H4	-1.179	1.025	0.891
H5	-1.179	1.025	-0.891
F6	1.136	1.680	0.000
F7	1.136	-0.198	1.081
F8	1.136	-0.198	-1.081

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5151	1.7730	1.0894	1.0894	2.3186	2.3663	2.3663
C2	1.5151		2.7342	2.1304	2.1304	1.3439	1.3348	1.3348
Cl3	1.7730	2.7342		2.3609	2.3609	3.9128	3.0801	3.0801
H4	1.0894	2.1304	2.3609		1.7815	2.5653	2.6252	3.2779
H5	1.0894	2.1304	2.3609	1.7815		2.5653	3.2779	2.6252
F6	2.3186	1.3439	3.9128	2.5653	2.5653		2.1671	2.1671
F7	2.3663	1.3348	3.0801	2.6252	3.2779	2.1671		2.1628
F8	2.3663	1.3348	3.0801	3.2779	2.6252	2.1671	2.1628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.237	C1	C2	F7	112.110
C1	C2	F8	112.110	C2	C1	Cl3	112.274
C2	C1	H4	108.656	C2	C1	H5	108.656
Cl3	C1	H4	108.771	Cl3	C1	H5	108.771
H4	C1	H5	109.691	F6	C2	F7	107.999
F6	C2	F8	107.999	F7	C2	F8	108.228

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

using model chemistry: mPW1PW91/6-31G*

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	-0.549
2	C	0.841
3	Cl	-0.014
4	H	0.251
5	H	0.251
6	F	-0.271
7	F	-0.254
8	F	-0.254

	x	y	z	Total
	-1.004	1.541	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	4.604	0.871	0.000
y	0.871	5.369	0.000
z	0.000	0.000	3.924

<r²>	187.186
(<r²>)^1/2	13.682

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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