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	hartrees
Energy at 0K	-837.169815
Energy at 298.15K	-837.173596
HF Energy	-837.169815
Nuclear repulsion energy	320.052126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3006	6.77
2	A'	1474	1421	15.09
3	A'	1359	1310	37.74
4	A'	1269	1224	157.12
5	A'	1138	1097	284.28
6	A'	845	815	24.79
7	A'	785	757	30.52
8	A'	626	603	26.65
9	A'	522	503	4.82
10	A'	350	337	0.37
11	A'	182	176	1.55
12	A"	3186	3072	0.02
13	A"	1292	1245	136.99
14	A"	1116	1076	142.76
15	A"	912	879	16.80
16	A"	520	501	1.23
17	A"	347	334	1.49
18	A"	96	92	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.859	0.495	0.000
C2	0.660	0.424	0.000
Cl3	-1.618	-1.128	0.000
H4	-1.181	1.029	0.894
H5	-1.181	1.029	-0.894
F6	1.151	1.691	0.000
F7	1.151	-0.200	1.090
F8	1.151	-0.200	-1.090

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5204	1.7915	1.0901	1.0901	2.3383	2.3889	2.3889
C2	1.5204		2.7567	2.1340	2.1340	1.3587	1.3480	1.3480
Cl3	1.7915	2.7567		2.3755	2.3755	3.9512	3.1168	3.1168
H4	1.0901	2.1340	2.3755		1.7876	2.5828	2.6427	3.2984
H5	1.0901	2.1340	2.3755	1.7876		2.5828	3.2984	2.6427
F6	2.3383	1.3587	3.9512	2.5828	2.5828		2.1827	2.1827
F7	2.3889	1.3480	3.1168	2.6427	3.2984	2.1827		2.1792
F8	2.3889	1.3480	3.1168	3.2984	2.6427	2.1827	2.1792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.485	C1	C2	F7	112.640
C1	C2	F8	112.640	C2	C1	Cl3	112.422
C2	C1	H4	108.538	C2	C1	H5	108.538
Cl3	C1	H4	108.587	Cl3	C1	H5	108.587
H4	C1	H5	110.163	F6	C2	F7	107.488
F6	C2	F8	107.488	F7	C2	F8	107.856

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

using model chemistry: B3LYP/6-31+G**

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	-0.445
2	C	0.841
3	Cl	0.039
4	H	0.222
5	H	0.222
6	F	-0.308
7	F	-0.286
8	F	-0.286

	x	y	z	Total
	-1.473	1.459	0.000	2.073
CHELPG
AIM
ESP

	x	y	z
x	5.790	0.901	0.000
y	0.901	6.358	0.000
z	0.000	0.000	5.025

<r²>	191.301
(<r²>)^1/2	13.831

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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