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	hartrees
Energy at 0K	-837.035140
Energy at 298.15K	-837.039044
HF Energy	-837.035140
Nuclear repulsion energy	323.654541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	6.90
2	A'	1452	1452	54.53
3	A'	1383	1383	126.32
4	A'	1312	1312	135.52
5	A'	1212	1212	215.01
6	A'	889	889	19.74
7	A'	827	827	23.95
8	A'	649	649	27.95
9	A'	548	548	6.42
10	A'	363	363	0.51
11	A'	184	184	1.59
12	A"	3208	3208	0.04
13	A"	1349	1349	216.93
14	A"	1124	1124	71.74
15	A"	911	911	4.38
16	A"	541	541	2.48
17	A"	355	355	1.10
18	A"	92	92	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.866	0.490	0.000
C2	0.645	0.433	0.000
Cl3	-1.568	-1.141	0.000
H4	-1.197	1.022	0.899
H5	-1.197	1.022	-0.899
F6	1.125	1.686	0.000
F7	1.125	-0.187	1.079
F8	1.125	-0.187	-1.079

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5122	1.7755	1.0958	1.0958	2.3229	2.3637	2.3637
C2	1.5122		2.7155	2.1324	2.1324	1.3421	1.3338	1.3338
Cl3	1.7755	2.7155		2.3716	2.3716	3.9045	3.0540	3.0540
H4	1.0958	2.1324	2.3716		1.7983	2.5768	2.6235	3.2809
H5	1.0958	2.1324	2.3716	1.7983		2.5768	3.2809	2.6235
F6	2.3229	1.3421	3.9045	2.5768	2.5768		2.1616	2.1616
F7	2.3637	1.3338	3.0540	2.6235	3.2809	2.1616		2.1585
F8	2.3637	1.3338	3.0540	3.2809	2.6235	2.1616	2.1585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.795	C1	C2	F7	112.155
C1	C2	F8	112.155	C2	C1	Cl3	111.118
C2	C1	H4	108.645	C2	C1	H5	108.645
Cl3	C1	H4	109.070	Cl3	C1	H5	109.070
H4	C1	H5	110.288	F6	C2	F7	107.763
F6	C2	F8	107.763	F7	C2	F8	108.027

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

using model chemistry: M06-2X/cc-pVDZ

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	-0.134
2	C	0.510
3	Cl	-0.074
4	H	0.110
5	H	0.110
6	F	-0.184
7	F	-0.169
8	F	-0.169

	x	y	z	Total
	-1.296	1.419	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	4.375	0.829	0.000
y	0.829	5.401	0.000
z	0.000	0.000	3.789

<r²>	186.193
(<r²>)^1/2	13.645

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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