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	hartrees
Energy at 0K	-834.908055
Energy at 298.15K	-834.912214
HF Energy	-834.908055
Nuclear repulsion energy	326.513970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2955	11.56
2	A'	1603	1453	25.64
3	A'	1496	1356	76.74
4	A'	1408	1276	162.24
5	A'	1306	1183	295.27
6	A'	934	847	20.37
7	A'	862	781	39.43
8	A'	699	634	33.88
9	A'	587	532	7.93
10	A'	387	351	0.30
11	A'	200	181	1.67
12	A"	3325	3014	0.73
13	A"	1443	1308	209.90
14	A"	1238	1122	90.89
15	A"	1002	908	8.57
16	A"	588	533	2.57
17	A"	381	346	1.30
18	A"	109	99	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.856	0.487	0.000
C2	0.654	0.423	0.000
Cl3	-1.589	-1.120	0.000
H4	-1.178	1.012	0.883
H5	-1.178	1.012	-0.883
F6	1.132	1.651	0.000
F7	1.132	-0.184	1.059
F8	1.132	-0.184	-1.059

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5116	1.7667	1.0763	1.0763	2.3036	2.3503	2.3503
C2	1.5116		2.7224	2.1176	2.1176	1.3182	1.3104	1.3104
Cl3	1.7667	2.7224		2.3442	2.3442	3.8837	3.0662	3.0662
H4	1.0763	2.1176	2.3442		1.7652	2.5542	2.6074	3.2460
H5	1.0763	2.1176	2.3442	1.7652		2.5542	3.2460	2.6074
F6	2.3036	1.3182	3.8837	2.5542	2.5542		2.1184	2.1184
F7	2.3503	1.3104	3.0662	2.6074	3.2460	2.1184		2.1178
F8	2.3503	1.3104	3.0662	3.2460	2.6074	2.1184	2.1178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.798	C1	C2	F7	112.591
C1	C2	F8	112.591	C2	C1	Cl3	112.053
C2	C1	H4	108.658	C2	C1	H5	108.658
Cl3	C1	H4	108.645	Cl3	C1	H5	108.645
H4	C1	H5	110.177	F6	C2	F7	107.397
F6	C2	F8	107.397	F7	C2	F8	107.815

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

using model chemistry: HF/Def2TZVPP

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	-0.024
2	C	0.686
3	Cl	-0.127
4	H	0.093
5	H	0.093
6	F	-0.246
7	F	-0.237
8	F	-0.237

	x	y	z	Total
	-1.398	1.504	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	5.148	0.784	0.000
y	0.784	5.853	0.000
z	0.000	0.000	4.518

<r²>	185.074
(<r²>)^1/2	13.604

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

using model chemistry: HF/Def2TZVPP

States and conformations

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