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	hartrees
Energy at 0K	-837.089684
Energy at 298.15K	-837.093532
HF Energy	-837.089684
Nuclear repulsion energy	322.153782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2999	9.15
2	A'	1458	1404	19.93
3	A'	1362	1312	66.88
4	A'	1282	1235	164.39
5	A'	1163	1120	274.51
6	A'	863	831	24.33
7	A'	800	771	30.91
8	A'	639	616	26.06
9	A'	536	516	5.46
10	A'	356	343	0.39
11	A'	183	177	1.69
12	A"	3181	3064	0.20
13	A"	1308	1259	156.95
14	A"	1129	1087	133.52
15	A"	910	876	10.99
16	A"	532	513	1.45
17	A"	348	335	1.20
18	A"	95	92	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	0.490	0.000
C2	0.663	0.419	0.000
Cl3	-1.613	-1.115	0.000
H4	-1.171	1.025	0.892
H5	-1.171	1.025	-0.892
F6	1.144	1.677	0.000
F7	1.144	-0.202	1.082
F8	1.144	-0.202	-1.082

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5149	1.7776	1.0887	1.0887	2.3208	2.3722	2.3722
C2	1.5149		2.7449	2.1279	2.1279	1.3473	1.3369	1.3369
Cl3	1.7776	2.7449		2.3606	2.3606	3.9244	3.0999	3.0999
H4	1.0887	2.1279	2.3606		1.7847	2.5656	2.6271	3.2809
H5	1.0887	2.1279	2.3606	1.7847		2.5656	3.2809	2.6271
F6	2.3208	1.3473	3.9244	2.5656	2.5656		2.1683	2.1683
F7	2.3722	1.3369	3.0999	2.6271	3.2809	2.1683		2.1641
F8	2.3722	1.3369	3.0999	3.2809	2.6271	2.1683	2.1641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.215	C1	C2	F7	112.425
C1	C2	F8	112.425	C2	C1	Cl3	112.717
C2	C1	H4	108.522	C2	C1	H5	108.522
Cl3	C1	H4	108.484	Cl3	C1	H5	108.484
H4	C1	H5	110.103	F6	C2	F7	107.757
F6	C2	F8	107.757	F7	C2	F8	108.062

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

using model chemistry: B3PW91/6-311G**

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	-0.406
2	C	0.625
3	Cl	-0.046
4	H	0.205
5	H	0.205
6	F	-0.207
7	F	-0.188
8	F	-0.188

	x	y	z	Total
	-1.192	1.499	0.000	1.915
CHELPG
AIM
ESP

	x	y	z
x	4.692	0.992	0.000
y	0.992	5.638	0.000
z	0.000	0.000	3.897

<r²>	188.872
(<r²>)^1/2	13.743

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

using model chemistry: B3PW91/6-311G**

States and conformations

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