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	hartrees
Energy at 0K	-836.849139
Energy at 298.15K	-836.853024
HF Energy	-836.849139
Nuclear repulsion energy	323.820689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2996	8.73
2	A'	1464	1407	21.77
3	A'	1360	1307	90.62
4	A'	1283	1233	118.37
5	A'	1173	1127	251.38
6	A'	875	841	20.08
7	A'	813	781	25.74
8	A'	645	620	24.14
9	A'	541	520	4.58
10	A'	359	345	0.38
11	A'	184	177	1.28
12	A"	3183	3059	0.02
13	A"	1309	1258	163.39
14	A"	1126	1082	99.14
15	A"	914	878	9.18
16	A"	537	516	1.28
17	A"	352	338	1.25
18	A"	97	93	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	0.487	0.000
C2	0.652	0.424	0.000
Cl3	-1.586	-1.123	0.000
H4	-1.182	1.020	0.891
H5	-1.182	1.020	-0.891
F6	1.132	1.677	0.000
F7	1.132	-0.195	1.078
F8	1.132	-0.195	-1.078

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5112	1.7672	1.0871	1.0871	2.3181	2.3634	2.3634
C2	1.5112		2.7203	2.1243	2.1243	1.3421	1.3322	1.3322
Cl3	1.7672	2.7203		2.3552	2.3552	3.9020	3.0675	3.0675
H4	1.0871	2.1243	2.3552		1.7812	2.5649	2.6199	3.2718
H5	1.0871	2.1243	2.3552	1.7812		2.5649	3.2718	2.6199
F6	2.3181	1.3421	3.9020	2.5649	2.5649		2.1602	2.1602
F7	2.3634	1.3322	3.0675	2.6199	3.2718	2.1602		2.1562
F8	2.3634	1.3322	3.0675	3.2718	2.6199	2.1602	2.1562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.521	C1	C2	F7	112.292
C1	C2	F8	112.292	C2	C1	Cl3	111.916
C2	C1	H4	108.584	C2	C1	H5	108.584
Cl3	C1	H4	108.862	Cl3	C1	H5	108.862
H4	C1	H5	110.023	F6	C2	F7	107.752
F6	C2	F8	107.752	F7	C2	F8	108.041

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

using model chemistry: HSEh1PBE/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	-0.168
2	C	0.483
3	Cl	-0.120
4	H	0.135
5	H	0.135
6	F	-0.162
7	F	-0.151
8	F	-0.151

	x	y	z	Total
	-1.251	1.381	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	5.428	0.858	0.000
y	0.858	6.119	0.000
z	0.000	0.000	4.639

<r²>	186.484
(<r²>)^1/2	13.656

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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