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	hartrees
Energy at 0K	-834.902622
Energy at 298.15K	-834.906768
HF Energy	-834.902622
Nuclear repulsion energy	326.314234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2948	11.55
2	A'	1603	1450	25.81
3	A'	1495	1352	71.31
4	A'	1405	1271	153.51
5	A'	1302	1178	291.89
6	A'	934	845	19.75
7	A'	859	777	40.78
8	A'	699	632	34.25
9	A'	587	531	7.56
10	A'	386	349	0.28
11	A'	199	180	1.57
12	A"	3324	3007	0.35
13	A"	1440	1303	202.03
14	A"	1236	1118	87.05
15	A"	1002	906	9.18
16	A"	588	532	2.46
17	A"	381	345	1.36
18	A"	108	98	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.489	0.000
C2	0.657	0.424	0.000
Cl3	-1.588	-1.123	0.000
H4	-1.177	1.013	0.883
H5	-1.177	1.013	-0.883
F6	1.131	1.655	0.000
F7	1.131	-0.184	1.061
F8	1.131	-0.184	-1.061

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5128	1.7709	1.0763	1.0763	2.3019	2.3486	2.3486
C2	1.5128		2.7266	2.1192	2.1192	1.3189	1.3107	1.3107
Cl3	1.7709	2.7266		2.3472	2.3472	3.8868	3.0657	3.0657
H4	1.0763	2.1192	2.3472		1.7659	2.5528	2.6053	3.2455
H5	1.0763	2.1192	2.3472	1.7659		2.5528	3.2455	2.6053
F6	2.3019	1.3189	3.8868	2.5528	2.5528		2.1225	2.1225
F7	2.3486	1.3107	3.0657	2.6053	3.2455	2.1225		2.1214
F8	2.3486	1.3107	3.0657	3.2455	2.6053	2.1225	2.1214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.569	C1	C2	F7	112.371
C1	C2	F8	112.371	C2	C1	Cl3	112.029
C2	C1	H4	108.700	C2	C1	H5	108.700
Cl3	C1	H4	108.586	Cl3	C1	H5	108.586
H4	C1	H5	110.237	F6	C2	F7	107.638
F6	C2	F8	107.638	F7	C2	F8	108.046

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.963
2	C	2.664
3	Cl	-0.588
4	H	0.550
5	H	0.550
6	F	-0.715
7	F	-0.748
8	F	-0.748

	x	y	z	Total
	-1.370	1.514	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	5.905	0.747	0.000
y	0.747	6.361	0.000
z	0.000	0.000	5.189

<r²>	185.381
(<r²>)^1/2	13.615

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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