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	hartrees
Energy at 0K	-837.143203
Energy at 298.15K	-837.146913
HF Energy	-837.143203
Nuclear repulsion energy	320.292544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3004	9.60
2	A'	1437	1419	10.74
3	A'	1302	1285	27.40
4	A'	1219	1203	160.04
5	A'	1079	1065	262.92
6	A'	818	807	21.52
7	A'	762	752	32.62
8	A'	616	608	21.81
9	A'	515	508	2.56
10	A'	343	338	0.25
11	A'	181	179	1.12
12	A"	3109	3068	0.35
13	A"	1246	1229	107.69
14	A"	1070	1057	139.48
15	A"	882	870	22.33
16	A"	514	507	0.40
17	A"	340	336	1.29
18	A"	92	90	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.491	0.000
C2	0.662	0.422	0.000
Cl3	-1.615	-1.124	0.000
H4	-1.186	1.025	0.894
H5	-1.186	1.025	-0.894
F6	1.149	1.691	0.000
F7	1.149	-0.202	1.090
F8	1.149	-0.202	-1.090

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5256	1.7823	1.0903	1.0903	2.3417	2.3901	2.3901
C2	1.5256		2.7527	2.1394	2.1394	1.3588	1.3472	1.3472
Cl3	1.7823	2.7527		2.3667	2.3667	3.9453	3.1108	3.1108
H4	1.0903	2.1394	2.3667		1.7879	2.5874	2.6449	3.3003
H5	1.0903	2.1394	2.3667	1.7879		2.5874	3.3003	2.6449
F6	2.3417	1.3588	3.9453	2.5874	2.5874		2.1845	2.1845
F7	2.3901	1.3472	3.1108	2.6449	3.3003	2.1845		2.1795
F8	2.3901	1.3472	3.1108	3.3003	2.6449	2.1845	2.1795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.185	C1	C2	F7	111.995
C1	C2	F8	111.995	C2	C1	Cl3	112.695
C2	C1	H4	108.737	C2	C1	H5	108.737
Cl3	C1	H4	108.418	Cl3	C1	H5	108.418
H4	C1	H5	109.814	F6	C2	F7	108.108
F6	C2	F8	108.108	F7	C2	F8	108.308

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.467
2	C	1.624
3	Cl	-0.209
4	H	0.170
5	H	0.170
6	F	-0.452
7	F	-0.418
8	F	-0.418

	x	y	z	Total
	-1.295	1.313	0.000	1.844
CHELPG
AIM
ESP

	x	y	z
x	6.751	0.874	0.000
y	0.874	7.050	0.000
z	0.000	0.000	5.818

<r²>	190.593
(<r²>)^1/2	13.806

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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