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	hartrees
Energy at 0K	-837.214069
Energy at 298.15K	-837.217703
HF Energy	-837.214069
Nuclear repulsion energy	316.810785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3021	8.94
2	A'	1425	1419	12.09
3	A'	1298	1293	19.33
4	A'	1208	1204	192.99
5	A'	1065	1061	254.18
6	A'	800	797	20.30
7	A'	737	734	39.05
8	A'	601	599	23.81
9	A'	504	502	3.51
10	A'	334	333	0.25
11	A'	177	176	1.64
12	A"	3095	3083	0.72
13	A"	1242	1237	102.87
14	A"	1062	1057	155.28
15	A"	872	869	22.72
16	A"	503	501	0.71
17	A"	334	333	1.09
18	A"	90	89	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.503	0.000
C2	0.673	0.424	0.000
Cl3	-1.645	-1.134	0.000
H4	-1.182	1.033	0.899
H5	-1.182	1.033	-0.899
F6	1.163	1.707	0.000
F7	1.163	-0.206	1.101
F8	1.163	-0.206	-1.101

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5294	1.8174	1.0938	1.0938	2.3500	2.4054	2.4054
C2	1.5294		2.7927	2.1491	2.1491	1.3735	1.3600	1.3600
Cl3	1.8174	2.7927		2.3912	2.3912	3.9946	3.1558	3.1558
H4	1.0938	2.1491	2.3912		1.7975	2.6005	2.6602	3.3218
H5	1.0938	2.1491	2.3912	1.7975		2.6005	3.3218	2.6602
F6	2.3500	1.3735	3.9946	2.6005	2.6005		2.2072	2.2072
F7	2.4054	1.3600	3.1558	2.6602	3.3218	2.2072		2.2017
F8	2.4054	1.3600	3.1558	3.3218	2.6602	2.2072	2.2017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.981	C1	C2	F7	112.583
C1	C2	F8	112.583	C2	C1	Cl3	112.832
C2	C1	H4	108.897	C2	C1	H5	108.897
Cl3	C1	H4	107.848	Cl3	C1	H5	107.848
H4	C1	H5	110.517	F6	C2	F7	107.696
F6	C2	F8	107.696	F7	C2	F8	108.084

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

using model chemistry: BLYP/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	-0.349
2	C	0.572
3	Cl	-0.060
4	H	0.185
5	H	0.185
6	F	-0.190
7	F	-0.171
8	F	-0.171

	x	y	z	Total
	-1.097	1.508	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	5.033	1.119	0.000
y	1.119	5.975	0.000
z	0.000	0.000	4.095

<r²>	194.827
(<r²>)^1/2	13.958

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

using model chemistry: BLYP/6-311G**

States and conformations

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