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	hartrees
Energy at 0K	-837.222852
Energy at 298.15K	-837.226717
HF Energy	-837.222852
Nuclear repulsion energy	323.801955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3010	10.72
2	A'	1480	1419	21.91
3	A'	1385	1328	71.05
4	A'	1301	1247	161.45
5	A'	1186	1137	280.56
6	A'	875	839	22.99
7	A'	811	777	30.53
8	A'	644	618	27.43
9	A'	540	518	6.21
10	A'	358	343	0.42
11	A'	183	175	1.80
12	A"	3207	3075	0.72
13	A"	1333	1277	160.58
14	A"	1150	1102	134.19
15	A"	924	885	10.24
16	A"	535	513	1.89
17	A"	349	335	1.07
18	A"	97	93	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.852	0.488	0.000
C2	0.656	0.421	0.000
Cl3	-1.593	-1.118	0.000
H4	-1.176	1.021	0.889
H5	-1.176	1.021	-0.889
F6	1.134	1.674	0.000
F7	1.134	-0.198	1.078
F8	1.134	-0.198	-1.078

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5093	1.7691	1.0859	1.0859	2.3129	2.3615	2.3615
C2	1.5093		2.7249	2.1225	2.1225	1.3412	1.3313	1.3313
Cl3	1.7691	2.7249		2.3539	2.3539	3.9027	3.0736	3.0736
H4	1.0859	2.1225	2.3539		1.7780	2.5595	2.6186	3.2694
H5	1.0859	2.1225	2.3539	1.7780		2.5595	3.2694	2.6186
F6	2.3129	1.3412	3.9027	2.5595	2.5595		2.1594	2.1594
F7	2.3615	1.3313	3.0736	2.6186	3.2694	2.1594		2.1551
F8	2.3615	1.3313	3.0736	3.2694	2.6186	2.1594	2.1551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.327	C1	C2	F7	112.325
C1	C2	F8	112.325	C2	C1	Cl3	112.202
C2	C1	H4	108.650	C2	C1	H5	108.650
Cl3	C1	H4	108.708	Cl3	C1	H5	108.708
H4	C1	H5	109.909	F6	C2	F7	107.801
F6	C2	F8	107.801	F7	C2	F8	108.072

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

using model chemistry: B1B95/6-311G*

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	-0.640
2	C	0.649
3	Cl	-0.027
4	H	0.296
5	H	0.296
6	F	-0.203
7	F	-0.186
8	F	-0.186

	x	y	z	Total
	-1.214	1.511	0.000	1.938
CHELPG
AIM
ESP

	x	y	z
x	4.590	0.954	0.000
y	0.954	5.577	0.000
z	0.000	0.000	3.850

<r²>	186.870
(<r²>)^1/2	13.670

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

using model chemistry: B1B95/6-311G*

States and conformations

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