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	hartrees
Energy at 0K	-837.197625
Energy at 298.15K	-837.201503
HF Energy	-837.197625
Nuclear repulsion energy	323.091723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2994	11.11
2	A'	1483	1416	21.06
3	A'	1388	1324	61.40
4	A'	1301	1242	169.52
5	A'	1183	1129	279.73
6	A'	875	835	24.77
7	A'	811	774	30.09
8	A'	646	617	26.72
9	A'	541	517	5.84
10	A'	360	343	0.40
11	A'	185	177	1.75
12	A"	3204	3058	0.82
13	A"	1333	1272	153.71
14	A"	1151	1099	140.11
15	A"	926	884	11.00
16	A"	538	513	1.67
17	A"	352	336	1.15
18	A"	97	93	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.850	0.489	0.000
C2	0.661	0.419	0.000
Cl3	-1.605	-1.115	0.000
H4	-1.173	1.024	0.890
H5	-1.173	1.024	-0.890
F6	1.140	1.674	0.000
F7	1.140	-0.200	1.079
F8	1.140	-0.200	-1.079

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5122	1.7727	1.0873	1.0873	2.3156	2.3658	2.3658
C2	1.5122		2.7360	2.1260	2.1260	1.3430	1.3329	1.3329
Cl3	1.7727	2.7360		2.3564	2.3564	3.9127	3.0877	3.0877
H4	1.0873	2.1260	2.3564		1.7794	2.5616	2.6233	3.2744
H5	1.0873	2.1260	2.3564	1.7794		2.5616	3.2744	2.6233
F6	2.3156	1.3430	3.9127	2.5616	2.5616		2.1621	2.1621
F7	2.3658	1.3329	3.0877	2.6233	3.2744	2.1621		2.1580
F8	2.3658	1.3329	3.0877	3.2744	2.6233	2.1621	2.1580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.242	C1	C2	F7	112.358
C1	C2	F8	112.358	C2	C1	Cl3	112.558
C2	C1	H4	108.639	C2	C1	H5	108.639
Cl3	C1	H4	108.580	Cl3	C1	H5	108.580
H4	C1	H5	109.824	F6	C2	F7	107.797
F6	C2	F8	107.797	F7	C2	F8	108.097

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

using model chemistry: mPW1PW91/6-311G*

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	-0.646
2	C	0.670
3	Cl	-0.030
4	H	0.297
5	H	0.297
6	F	-0.208
7	F	-0.190
8	F	-0.190

	x	y	z	Total
	-1.184	1.516	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	4.593	0.966	0.000
y	0.966	5.563	0.000
z	0.000	0.000	3.845

<r²>	187.841
(<r²>)^1/2	13.706

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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