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	hartrees
Energy at 0K	-834.367757
Energy at 298.15K	-834.371545
HF Energy	-834.367757
Nuclear repulsion energy	324.547102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	2998	7.69
2	A'	1384	1370	40.82
3	A'	1327	1313	123.88
4	A'	1256	1243	98.76
5	A'	1147	1135	242.15
6	A'	868	859	19.90
7	A'	802	793	26.46
8	A'	632	626	23.80
9	A'	531	526	5.13
10	A'	353	349	0.54
11	A'	178	177	1.51
12	A"	3095	3063	0.36
13	A"	1279	1266	179.13
14	A"	1092	1080	102.46
15	A"	882	873	5.87
16	A"	522	516	1.30
17	A"	342	338	1.26
18	A"	91	90	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	0.487	0.000
C2	0.649	0.421	0.000
Cl3	-1.581	-1.117	0.000
H4	-1.172	1.028	0.899
H5	-1.172	1.028	-0.899
F6	1.126	1.675	0.000
F7	1.126	-0.200	1.078
F8	1.126	-0.200	-1.078

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.4988	1.7626	1.0983	1.0983	2.3043	2.3516	2.3516
C2	1.4988		2.7084	2.1197	2.1197	1.3416	1.3317	1.3317
Cl3	1.7626	2.7084		2.3612	2.3612	3.8882	3.0544	3.0544
H4	1.0983	2.1197	2.3612		1.7984	2.5509	2.6113	3.2703
H5	1.0983	2.1197	2.3612	1.7984		2.5509	3.2703	2.6113
F6	2.3043	1.3416	3.8882	2.5509	2.5509		2.1619	2.1619
F7	2.3516	1.3317	3.0544	2.6113	3.2703	2.1619		2.1552
F8	2.3516	1.3317	3.0544	3.2703	2.6113	2.1619	2.1552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.306	C1	C2	F7	112.228
C1	C2	F8	112.228	C2	C1	Cl3	112.036
C2	C1	H4	108.418	C2	C1	H5	108.418
Cl3	C1	H4	109.023	Cl3	C1	H5	109.023
H4	C1	H5	109.904	F6	C2	F7	107.939
F6	C2	F8	107.939	F7	C2	F8	108.034

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

using model chemistry: SVWN/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	-0.510
2	C	0.490
3	Cl	-0.010
4	H	0.235
5	H	0.235
6	F	-0.159
7	F	-0.141
8	F	-0.141

	x	y	z	Total
	-1.122	1.469	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	4.833	0.976	0.000
y	0.976	5.800	0.000
z	0.000	0.000	4.019

<r²>	185.752
(<r²>)^1/2	13.629

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

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

States and conformations

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