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	hartrees
Energy at 0K	-837.059038
Energy at 298.15K	-837.062668
HF Energy	-837.059038
Nuclear repulsion energy	317.092499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3021	8.90
2	A'	1458	1446	10.91
3	A'	1317	1306	14.31
4	A'	1231	1221	174.12
5	A'	1113	1104	234.17
6	A'	811	805	16.18
7	A'	746	740	34.68
8	A'	602	597	23.24
9	A'	504	500	3.89
10	A'	335	332	0.20
11	A'	177	175	1.44
12	A"	3107	3082	1.71
13	A"	1274	1264	118.19
14	A"	1089	1080	114.19
15	A"	894	887	15.29
16	A"	501	497	0.76
17	A"	334	331	1.22
18	A"	94	93	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.856	0.494	0.000
C2	0.684	0.428	0.000
Cl3	-1.634	-1.135	0.000
H4	-1.185	1.037	0.896
H5	-1.185	1.037	-0.896
F6	1.154	1.708	0.000
F7	1.154	-0.205	1.100
F8	1.154	-0.205	-1.100

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5413	1.8055	1.0977	1.0977	2.3479	2.3956	2.3956
C2	1.5413		2.7959	2.1601	2.1601	1.3630	1.3537	1.3537
Cl3	1.8055	2.7959		2.3917	2.3917	3.9818	3.1384	3.1384
H4	1.0977	2.1601	2.3917		1.7912	2.5931	2.6560	3.3161
H5	1.0977	2.1601	2.3917	1.7912		2.5931	3.3161	2.6560
F6	2.3479	1.3630	3.9818	2.5931	2.5931		2.2063	2.2063
F7	2.3956	1.3537	3.1384	2.6560	3.3161	2.2063		2.2008
F8	2.3956	1.3537	3.1384	3.3161	2.6560	2.2063	2.2008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.729	C1	C2	F7	111.523
C1	C2	F8	111.523	C2	C1	Cl3	113.079
C2	C1	H4	108.712	C2	C1	H5	108.712
Cl3	C1	H4	108.468	Cl3	C1	H5	108.468
H4	C1	H5	109.353	F6	C2	F7	108.609
F6	C2	F8	108.609	F7	C2	F8	108.763

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

using model chemistry: BLYP/6-31G*

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	-0.430
2	C	0.745
3	Cl	-0.040
4	H	0.205
5	H	0.205
6	F	-0.240
7	F	-0.223
8	F	-0.223

	x	y	z	Total
	-0.882	1.526	0.000	1.763
CHELPG
AIM
ESP

	x	y	z
x	4.916	0.989	0.000
y	0.989	5.665	0.000
z	0.000	0.000	4.105

<r²>	193.401
(<r²>)^1/2	13.907

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

using model chemistry: BLYP/6-31G*

States and conformations

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