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	hartrees
Energy at 0K	-832.803374
Energy at 298.15K	-832.806876
HF Energy	-832.803374
Nuclear repulsion energy	313.044238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3076	3.11
2	A'	1486	1478	12.82
3	A'	1288	1281	0.56
4	A'	1223	1217	178.37
5	A'	1121	1115	174.51
6	A'	792	788	9.33
7	A'	694	690	30.84
8	A'	571	568	28.30
9	A'	485	482	7.13
10	A'	316	314	0.52
11	A'	164	163	2.01
12	A"	3165	3147	0.11
13	A"	1310	1303	107.39
14	A"	1074	1069	91.37
15	A"	885	880	2.44
16	A"	482	479	2.39
17	A"	317	315	1.01
18	A"	85	85	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.855	0.538	0.000
C2	0.659	0.458	0.000
Cl3	-1.601	-1.212	0.000
H4	-1.214	1.031	0.906
H5	-1.214	1.031	-0.906
F6	1.142	1.770	0.000
F7	1.142	-0.187	1.124
F8	1.142	-0.187	-1.124

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5169	1.9016	1.0922	1.0922	2.3464	2.4033	2.4033
C2	1.5169		2.8100	2.1584	2.1584	1.3976	1.3823	1.3823
Cl3	1.9016	2.8100		2.4495	2.4495	4.0508	3.1361	3.1361
H4	1.0922	2.1584	2.4495		1.8124	2.6297	2.6606	3.3394
H5	1.0922	2.1584	2.4495	1.8124		2.6297	3.3394	2.6606
F6	2.3464	1.3976	4.0508	2.6297	2.6297		2.2561	2.2561
F7	2.4033	1.3823	3.1361	2.6606	3.3394	2.2561		2.2472
F8	2.4033	1.3823	3.1361	3.3394	2.6606	2.2561	2.2472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.168	C1	C2	F7	111.901
C1	C2	F8	111.901	C2	C1	Cl3	110.068
C2	C1	H4	110.580	C2	C1	H5	110.580
Cl3	C1	H4	106.660	Cl3	C1	H5	106.660
H4	C1	H5	112.135	F6	C2	F7	108.501
F6	C2	F8	108.501	F7	C2	F8	108.754

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

using model chemistry: BLYP/3-21G

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	-0.594
2	C	0.748
3	Cl	-0.001
4	H	0.271
5	H	0.271
6	F	-0.237
7	F	-0.229
8	F	-0.229

	x	y	z	Total
	-0.784	1.903	0.000	2.058
CHELPG
AIM
ESP

	x	y	z
x	4.011	1.193	0.000
y	1.193	5.449	0.000
z	0.000	0.000	3.339

<r²>	197.017
(<r²>)^1/2	14.036

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

using model chemistry: BLYP/3-21G

States and conformations

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