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	hartrees
Energy at 0K	-837.125491
Energy at 298.15K	-837.129018
HF Energy	-837.125491
Nuclear repulsion energy	312.154910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3033	5.39
2	A'	1482	1424	17.30
3	A'	1342	1290	11.84
4	A'	1253	1204	152.97
5	A'	1057	1016	224.48
6	A'	798	768	30.06
7	A'	734	706	22.13
8	A'	579	557	30.93
9	A'	479	461	7.91
10	A'	325	313	1.09
11	A'	174	167	2.49
12	A"	3239	3113	0.29
13	A"	1276	1227	91.02
14	A"	1063	1021	148.26
15	A"	896	861	30.07
16	A"	479	461	2.38
17	A"	327	314	1.64
18	A"	82	79	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.867	0.517	0.000
C2	0.650	0.441	0.000
Cl3	-1.640	-1.174	0.000
H4	-1.204	1.032	0.899
H5	-1.204	1.032	-0.899
F6	1.170	1.750	0.000
F7	1.170	-0.201	1.124
F8	1.170	-0.201	-1.124

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5190	1.8583	1.0896	1.0896	2.3815	2.4349	2.4349
C2	1.5190		2.8017	2.1434	2.1434	1.4083	1.3949	1.3949
Cl3	1.8583	2.8017		2.4216	2.4216	4.0548	3.1790	3.1790
H4	1.0896	2.1434	2.4216		1.7974	2.6380	2.6847	3.3538
H5	1.0896	2.1434	2.4216	1.7974		2.6380	3.3538	2.6847
F6	2.3815	1.4083	4.0548	2.6380	2.6380		2.2510	2.2510
F7	2.4349	1.3949	3.1790	2.6847	3.3538	2.2510		2.2479
F8	2.4349	1.3949	3.1790	3.3538	2.6847	2.2510	2.2479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.834	C1	C2	F7	113.292
C1	C2	F8	113.292	C2	C1	Cl3	111.716
C2	C1	H4	109.402	C2	C1	H5	109.402
Cl3	C1	H4	107.583	Cl3	C1	H5	107.583
H4	C1	H5	111.146	F6	C2	F7	106.836
F6	C2	F8	106.836	F7	C2	F8	107.368

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

using model chemistry: B3LYP/SDD

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	-0.583
2	C	0.571
3	Cl	0.005
4	H	0.285
5	H	0.285
6	F	-0.199
7	F	-0.182
8	F	-0.182

	x	y	z	Total
	-2.073	1.615	0.000	2.628
CHELPG
AIM
ESP

	x	y	z
x	4.172	1.084	0.000
y	1.084	5.520	0.000
z	0.000	0.000	3.563

<r²>	199.421
(<r²>)^1/2	14.122

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

using model chemistry: B3LYP/SDD

States and conformations

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