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	hartrees
Energy at 0K	-836.997527
Energy at 298.15K	-837.001346
HF Energy	-836.997527
Nuclear repulsion energy	321.867128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3005	7.46
2	A'	1438	1388	27.02
3	A'	1349	1302	107.88
4	A'	1276	1231	125.45
5	A'	1170	1129	251.00
6	A'	863	832	23.21
7	A'	800	772	27.58
8	A'	637	614	25.57
9	A'	534	515	5.24
10	A'	354	342	0.39
11	A'	180	174	1.53
12	A"	3188	3076	0.03
13	A"	1307	1262	186.54
14	A"	1113	1074	95.51
15	A"	900	869	7.97
16	A"	529	510	1.60
17	A"	346	334	1.11
18	A"	92	89	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.855	0.491	0.000
C2	0.659	0.422	0.000
Cl3	-1.605	-1.123	0.000
H4	-1.182	1.030	0.898
H5	-1.182	1.030	-0.898
F6	1.142	1.682	0.000
F7	1.142	-0.199	1.084
F8	1.142	-0.199	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5158	1.7799	1.0972	1.0972	2.3250	2.3741	2.3741
C2	1.5158		2.7416	2.1371	2.1371	1.3492	1.3391	1.3391
Cl3	1.7799	2.7416		2.3708	2.3708	3.9263	3.0938	3.0938
H4	1.0972	2.1371	2.3708		1.7956	2.5754	2.6357	3.2921
H5	1.0972	2.1371	2.3708	1.7956		2.5754	3.2921	2.6357
F6	2.3250	1.3492	3.9263	2.5754	2.5754		2.1715	2.1715
F7	2.3741	1.3391	3.0938	2.6357	3.2921	2.1715		2.1670
F8	2.3741	1.3391	3.0938	3.2921	2.6357	2.1715	2.1670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.352	C1	C2	F7	112.379
C1	C2	F8	112.379	C2	C1	Cl3	112.337
C2	C1	H4	108.687	C2	C1	H5	108.687
Cl3	C1	H4	108.645	Cl3	C1	H5	108.645
H4	C1	H5	109.821	F6	C2	F7	107.755
F6	C2	F8	107.755	F7	C2	F8	108.024

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.136
2	C	0.482
3	Cl	-0.089
4	H	0.114
5	H	0.114
6	F	-0.173
7	F	-0.156
8	F	-0.156

	x	y	z	Total
	-1.164	1.422	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	4.533	0.872	0.000
y	0.872	5.401	0.000
z	0.000	0.000	3.845

<r²>	188.457
(<r²>)^1/2	13.728

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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