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	hartrees
Energy at 0K	-837.281747
Energy at 298.15K	-837.285557
HF Energy	-837.281747
Nuclear repulsion energy	320.811520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3009	10.67
2	A'	1481	1431	16.55
3	A'	1367	1321	35.97
4	A'	1276	1233	186.89
5	A'	1147	1109	274.64
6	A'	849	820	21.49
7	A'	782	756	35.77
8	A'	633	612	26.58
9	A'	530	512	5.23
10	A'	352	340	0.32
11	A'	184	178	1.76
12	A"	3177	3070	1.04
13	A"	1311	1266	127.15
14	A"	1128	1090	154.02
15	A"	916	885	15.70
16	A"	529	511	1.41
17	A"	349	337	1.14
18	A"	95	92	3.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.495	0.000
C2	0.665	0.422	0.000
Cl3	-1.620	-1.125	0.000
H4	-1.177	1.026	0.891
H5	-1.177	1.026	-0.891
F6	1.148	1.686	0.000
F7	1.148	-0.200	1.086
F8	1.148	-0.200	-1.086

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5181	1.7932	1.0877	1.0877	2.3273	2.3790	2.3790
C2	1.5181		2.7596	2.1340	2.1340	1.3525	1.3415	1.3415
Cl3	1.7932	2.7596		2.3706	2.3706	3.9450	3.1140	3.1140
H4	1.0877	2.1340	2.3706		1.7822	2.5764	2.6363	3.2894
H5	1.0877	2.1340	2.3706	1.7822		2.5764	3.2894	2.6363
F6	2.3273	1.3525	3.9450	2.5764	2.5764		2.1757	2.1757
F7	2.3790	1.3415	3.1140	2.6363	3.2894	2.1757		2.1717
F8	2.3790	1.3415	3.1140	3.2894	2.6363	2.1757	2.1717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.196	C1	C2	F7	112.450
C1	C2	F8	112.450	C2	C1	Cl3	112.637
C2	C1	H4	108.837	C2	C1	H5	108.837
Cl3	C1	H4	108.244	Cl3	C1	H5	108.244
H4	C1	H5	110.026	F6	C2	F7	107.728
F6	C2	F8	107.728	F7	C2	F8	108.086

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

using model chemistry: B3LYP/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	-0.601
2	C	0.665
3	Cl	-0.041
4	H	0.281
5	H	0.281
6	F	-0.207
7	F	-0.190
8	F	-0.190

	x	y	z	Total
	-1.176	1.537	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	4.696	1.022	0.000
y	1.022	5.691	0.000
z	0.000	0.000	3.900

<r²>	190.561
(<r²>)^1/2	13.804

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

using model chemistry: B3LYP/6-311G*

States and conformations

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