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	hartrees
Energy at 0K	-99.901398
Energy at 298.15K	-99.904908
HF Energy	-99.901398
Nuclear repulsion energy	142.333673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3042	9.37
2	A'	1468	1422	14.71
3	A'	1336	1294	10.15
4	A'	1247	1208	155.05
5	A'	1061	1027	223.96
6	A'	794	769	33.76
7	A'	735	712	24.15
8	A'	574	556	33.43
9	A'	477	462	8.45
10	A'	322	312	1.01
11	A'	172	166	2.62
12	A"	3229	3127	1.10
13	A"	1269	1229	96.20
14	A"	1062	1029	150.70
15	A"	893	864	22.30
16	A"	476	461	2.32
17	A"	323	313	1.70
18	A"	82	79	5.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.878	0.520	0.000
C2	0.659	0.442	0.000
Cl3	-1.654	-1.178	0.000
H4	-1.212	1.040	0.906
H5	-1.212	1.040	-0.906
F6	1.180	1.758	0.000
F7	1.180	-0.203	1.130
F8	1.180	-0.203	-1.130

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5389	1.8674	1.0967	1.0967	2.4017	2.4568	2.4568
C2	1.5389		2.8240	2.1629	2.1629	1.4154	1.4015	1.4015
Cl3	1.8674	2.8240		2.4364	2.4364	4.0809	3.2036	3.2036
H4	1.0967	2.1629	2.4364		1.8129	2.6570	2.7046	3.3782
H5	1.0967	2.1629	2.4364	1.8129		2.6570	3.3782	2.7046
F6	2.4017	1.4154	4.0809	2.6570	2.6570		2.2627	2.2627
F7	2.4568	1.4015	3.2036	2.7046	3.3782	2.2627		2.2599
F8	2.4568	1.4015	3.2036	3.3782	2.7046	2.2627	2.2599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.703	C1	C2	F7	113.266
C1	C2	F8	113.266	C2	C1	Cl3	111.642
C2	C1	H4	109.148	C2	C1	H5	109.148
Cl3	C1	H4	107.713	Cl3	C1	H5	107.713
H4	C1	H5	111.486	F6	C2	F7	106.885
F6	C2	F8	106.885	F7	C2	F8	107.465

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

using model chemistry: B3LYP/CEP-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	-0.334
2	C	0.206
3	Cl	-0.005
4	H	0.236
5	H	0.236
6	F	-0.126
7	F	-0.107
8	F	-0.107

	x	y	z	Total
	-2.068	1.719	0.000	2.689
CHELPG
AIM
ESP

	x	y	z
x	4.317	1.271	0.000
y	1.271	5.866	0.000
z	0.000	0.000	3.453

<r²>	137.292
(<r²>)^1/2	11.717

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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