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	hartrees
Energy at 0K	-834.710935
Energy at 298.15K	-834.715064
HF Energy	-834.710935
Nuclear repulsion energy	325.678203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	2945	11.50
2	A'	1625	1447	28.72
3	A'	1523	1357	65.46
4	A'	1435	1278	178.04
5	A'	1333	1187	290.99
6	A'	939	837	24.61
7	A'	867	772	38.61
8	A'	695	619	36.12
9	A'	580	516	9.59
10	A'	386	344	0.33
11	A'	201	179	2.10
12	A"	3376	3006	1.01
13	A"	1475	1313	207.25
14	A"	1262	1124	91.58
15	A"	1015	904	9.18
16	A"	579	516	3.41
17	A"	379	338	1.19
18	A"	108	97	4.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.488	0.000
C2	0.658	0.424	0.000
Cl3	-1.589	-1.122	0.000
H4	-1.175	1.015	0.883
H5	-1.175	1.015	-0.883
F6	1.130	1.660	0.000
F7	1.130	-0.187	1.066
F8	1.130	-0.187	-1.066

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5110	1.7708	1.0778	1.0778	2.3027	2.3495	2.3495
C2	1.5110		2.7274	2.1188	2.1188	1.3237	1.3165	1.3165
Cl3	1.7708	2.7274		2.3490	2.3490	3.8905	3.0667	3.0667
H4	1.0778	2.1188	2.3490		1.7652	2.5515	2.6065	3.2494
H5	1.0778	2.1188	2.3490	1.7652		2.5515	3.2494	2.6065
F6	2.3027	1.3237	3.8905	2.5515	2.5515		2.1332	2.1332
F7	2.3495	1.3165	3.0667	2.6065	3.2494	2.1332		2.1325
F8	2.3495	1.3165	3.0667	3.2494	2.6065	2.1332	2.1325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.468	C1	C2	F7	112.212
C1	C2	F8	112.212	C2	C1	Cl3	112.176
C2	C1	H4	108.703	C2	C1	H5	108.703
Cl3	C1	H4	108.648	Cl3	C1	H5	108.648
H4	C1	H5	109.951	F6	C2	F7	107.797
F6	C2	F8	107.797	F7	C2	F8	108.173

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

using model chemistry: ROHF/6-31G*

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	-0.510
2	C	1.100
3	Cl	-0.039
4	H	0.248
5	H	0.248
6	F	-0.360
7	F	-0.344
8	F	-0.344

	x	y	z	Total
	-1.199	1.653	0.000	2.042
CHELPG
AIM
ESP

<r²>	185.607
(<r²>)^1/2	13.624

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

using model chemistry: ROHF/6-31G*

States and conformations

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