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	hartrees
Energy at 0K	-834.834472
Energy at 298.15K	-834.838626
HF Energy	-834.834472
Nuclear repulsion energy	325.957028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	2976	14.84
2	A'	1614	1460	30.16
3	A'	1519	1374	72.06
4	A'	1421	1285	190.06
5	A'	1314	1188	328.39
6	A'	936	847	25.06
7	A'	861	779	44.17
8	A'	698	631	37.85
9	A'	586	530	10.02
10	A'	388	350	0.36
11	A'	201	182	2.22
12	A"	3357	3036	2.47
13	A"	1458	1318	209.14
14	A"	1256	1136	125.59
15	A"	1008	912	10.38
16	A"	587	531	3.62
17	A"	381	344	1.09
18	A"	108	98	4.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	0.490	0.000
C2	0.661	0.421	0.000
Cl3	-1.596	-1.119	0.000
H4	-1.171	1.015	0.883
H5	-1.171	1.015	-0.883
F6	1.133	1.654	0.000
F7	1.133	-0.187	1.063
F8	1.133	-0.187	-1.063

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5100	1.7738	1.0771	1.0771	2.2977	2.3473	2.3473
C2	1.5100		2.7320	2.1183	2.1183	1.3205	1.3123	1.3123
Cl3	1.7738	2.7320		2.3480	2.3480	3.8905	3.0729	3.0729
H4	1.0771	2.1183	2.3480		1.7655	2.5486	2.6049	3.2462
H5	1.0771	2.1183	2.3480	1.7655		2.5486	3.2462	2.6049
F6	2.2977	1.3205	3.8905	2.5486	2.5486		2.1263	2.1263
F7	2.3473	1.3123	3.0729	2.6049	3.2462	2.1263		2.1251
F8	2.3473	1.3123	3.0729	3.2462	2.6049	2.1263	2.1251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.350	C1	C2	F7	112.356
C1	C2	F8	112.356	C2	C1	Cl3	112.354
C2	C1	H4	108.779	C2	C1	H5	108.779
Cl3	C1	H4	108.415	Cl3	C1	H5	108.415
H4	C1	H5	110.088	F6	C2	F7	107.724
F6	C2	F8	107.724	F7	C2	F8	108.131

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

using model chemistry: HF/6-311G*

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	-0.581
2	C	0.889
3	Cl	-0.069
4	H	0.286
5	H	0.286
6	F	-0.281
7	F	-0.264
8	F	-0.264

	x	y	z	Total
	-1.320	1.670	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	4.182	0.921	0.000
y	0.921	5.263	0.000
z	0.000	0.000	3.570

<r²>	186.038
(<r²>)^1/2	13.640

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

using model chemistry: HF/6-311G*

States and conformations

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