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	hartrees
Energy at 0K	-834.636503
Energy at 298.15K	-834.640392
HF Energy	-834.636503
Nuclear repulsion energy	317.231870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3015	6.63
2	A'	1623	1461	16.40
3	A'	1483	1335	19.05
4	A'	1386	1248	167.00
5	A'	1220	1099	274.01
6	A'	871	784	38.40
7	A'	797	717	29.57
8	A'	639	576	48.27
9	A'	528	475	15.49
10	A'	358	323	1.32
11	A'	192	173	3.53
12	A"	3436	3094	0.11
13	A"	1417	1276	124.31
14	A"	1196	1077	163.48
15	A"	998	899	20.17
16	A"	530	477	6.63
17	A"	358	323	1.56
18	A"	94	85	6.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	0.510	0.000
C2	0.646	0.440	0.000
Cl3	-1.615	-1.166	0.000
H4	-1.194	1.019	0.885
H5	-1.194	1.019	-0.885
F6	1.154	1.717	0.000
F7	1.154	-0.188	1.101
F8	1.154	-0.188	-1.101

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5112	1.8370	1.0732	1.0732	2.3507	2.4017	2.4017
C2	1.5112		2.7734	2.1226	2.1226	1.3748	1.3650	1.3650
Cl3	1.8370	2.7734		2.3948	2.3948	3.9974	3.1361	3.1361
H4	1.0732	2.1226	2.3948		1.7701	2.6043	2.6487	3.3034
H5	1.0732	2.1226	2.3948	1.7701		2.6043	3.3034	2.6487
F6	2.3507	1.3748	3.9974	2.6043	2.6043		2.2004	2.2004
F7	2.4017	1.3650	3.1361	2.6487	3.3034	2.2004		2.2016
F8	2.4017	1.3650	3.1361	3.3034	2.6487	2.2004	2.2016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.988	C1	C2	F7	113.135
C1	C2	F8	113.135	C2	C1	Cl3	111.483
C2	C1	H4	109.259	C2	C1	H5	109.259
Cl3	C1	H4	107.858	Cl3	C1	H5	107.858
H4	C1	H5	111.122	F6	C2	F7	106.861
F6	C2	F8	106.861	F7	C2	F8	107.497

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

using model chemistry: HF/SDD

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	-0.507
2	C	0.875
3	Cl	-0.041
4	H	0.276
5	H	0.276
6	F	-0.304
7	F	-0.288
8	F	-0.288

	x	y	z	Total
	-2.216	1.891	0.000	2.914
CHELPG
AIM
ESP

	x	y	z
x	3.674	1.063	0.000
y	1.063	5.263	0.000
z	0.000	0.000	3.242

<r²>	195.054
(<r²>)^1/2	13.966

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

using model chemistry: HF/SDD

States and conformations

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