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	hartrees
Energy at 0K	-837.275111
Energy at 298.15K	-837.278977
HF Energy	-837.275111
Nuclear repulsion energy	324.604484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2995	8.62
2	A'	1468	1405	21.17
3	A'	1362	1304	97.47
4	A'	1286	1230	115.72
5	A'	1180	1129	252.18
6	A'	876	838	18.53
7	A'	813	778	26.05
8	A'	644	616	24.96
9	A'	539	516	4.93
10	A'	357	341	0.40
11	A'	178	171	1.34
12	A"	3195	3058	0.03
13	A"	1314	1258	170.43
14	A"	1127	1079	94.21
15	A"	914	875	8.58
16	A"	535	512	1.49
17	A"	349	334	1.18
18	A"	95	91	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.860	0.487	0.000
C2	0.647	0.426	0.000
Cl3	-1.574	-1.126	0.000
H4	-1.185	1.016	0.889
H5	-1.185	1.016	-0.889
F6	1.126	1.676	0.000
F7	1.126	-0.192	1.076
F8	1.126	-0.192	-1.076

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5087	1.7643	1.0838	1.0838	2.3155	2.3591	2.3591
C2	1.5087		2.7100	2.1200	2.1200	1.3395	1.3298	1.3298
Cl3	1.7643	2.7100		2.3516	2.3516	3.8923	3.0539	3.0539
H4	1.0838	2.1200	2.3516		1.7772	2.5629	2.6145	3.2649
H5	1.0838	2.1200	2.3516	1.7772		2.5629	3.2649	2.6145
F6	2.3155	1.3395	3.8923	2.5629	2.5629		2.1558	2.1558
F7	2.3591	1.3298	3.0539	2.6145	3.2649	2.1558		2.1518
F8	2.3591	1.3298	3.0539	3.2649	2.6145	2.1558	2.1518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.633	C1	C2	F7	112.272
C1	C2	F8	112.272	C2	C1	Cl3	111.547
C2	C1	H4	108.611	C2	C1	H5	108.611
Cl3	C1	H4	108.959	Cl3	C1	H5	108.959
H4	C1	H5	110.149	F6	C2	F7	107.729
F6	C2	F8	107.729	F7	C2	F8	108.012

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

using model chemistry: B1B95/cc-pVTZ

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	-0.212
2	C	0.469
3	Cl	-0.113
4	H	0.156
5	H	0.156
6	F	-0.159
7	F	-0.148
8	F	-0.148

	x	y	z	Total
	-1.295	1.374	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	5.395	0.849	0.000
y	0.849	6.104	0.000
z	0.000	0.000	4.619

<r²>	185.455
(<r²>)^1/2	13.618

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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