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	hartrees
Energy at 0K	-834.727364
Energy at 298.15K	-834.731500
HF Energy	-834.727364
Nuclear repulsion energy	325.296638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2970	9.64
2	A'	1607	1453	28.88
3	A'	1512	1367	64.73
4	A'	1414	1279	161.91
5	A'	1309	1183	312.90
6	A'	933	844	28.19
7	A'	864	781	37.99
8	A'	692	626	36.70
9	A'	578	523	9.03
10	A'	386	349	0.39
11	A'	200	181	1.99
12	A"	3355	3034	0.09
13	A"	1446	1308	209.55
14	A"	1248	1128	103.38
15	A"	1006	910	10.53
16	A"	578	523	3.14
17	A"	380	343	1.41
18	A"	109	99	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.852	0.489	0.000
C2	0.658	0.421	0.000
Cl3	-1.596	-1.118	0.000
H4	-1.172	1.017	0.884
H5	-1.172	1.017	-0.884
F6	1.135	1.659	0.000
F7	1.135	-0.190	1.067
F8	1.135	-0.190	-1.067

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5116	1.7707	1.0783	1.0783	2.3056	2.3549	2.3549
C2	1.5116		2.7290	2.1177	2.1177	1.3264	1.3183	1.3183
Cl3	1.7707	2.7290		2.3496	2.3496	3.8943	3.0746	3.0746
H4	1.0783	2.1177	2.3496		1.7683	2.5520	2.6093	3.2528
H5	1.0783	2.1177	2.3496	1.7683		2.5520	3.2528	2.6093
F6	2.3056	1.3264	3.8943	2.5520	2.5520		2.1342	2.1342
F7	2.3549	1.3183	3.0746	2.6093	3.2528	2.1342		2.1332
F8	2.3549	1.3183	3.0746	3.2528	2.6093	2.1342	2.1332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.489	C1	C2	F7	112.458
C1	C2	F8	112.458	C2	C1	Cl3	112.252
C2	C1	H4	108.545	C2	C1	H5	108.545
Cl3	C1	H4	108.667	Cl3	C1	H5	108.667
H4	C1	H5	110.161	F6	C2	F7	107.605
F6	C2	F8	107.605	F7	C2	F8	108.007

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

using model chemistry: HF/6-31+G**

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	-0.355
2	C	1.081
3	Cl	-0.002
4	H	0.211
5	H	0.211
6	F	-0.395
7	F	-0.375
8	F	-0.375

	x	y	z	Total
	-1.472	1.611	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	5.051	0.815	0.000
y	0.815	5.729	0.000
z	0.000	0.000	4.456

<r²>	186.475
(<r²>)^1/2	13.656

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

using model chemistry: HF/6-31+G**

States and conformations

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