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	hartrees
Energy at 0K	-837.184487
Energy at 298.15K	-837.188275
HF Energy	-837.184487
Nuclear repulsion energy	320.599676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3011	7.76
2	A'	1441	1397	22.04
3	A'	1338	1298	90.96
4	A'	1269	1231	129.60
5	A'	1158	1123	255.14
6	A'	849	824	20.24
7	A'	783	760	31.16
8	A'	630	611	25.87
9	A'	529	513	5.08
10	A'	350	340	0.33
11	A'	180	175	1.54
12	A"	3173	3078	0.26
13	A"	1298	1259	170.78
14	A"	1104	1071	101.60
15	A"	900	873	9.98
16	A"	525	509	1.57
17	A"	345	335	1.00
18	A"	90	87	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.856	0.495	0.000
C2	0.661	0.426	0.000
Cl3	-1.611	-1.133	0.000
H4	-1.186	1.031	0.899
H5	-1.186	1.031	-0.899
F6	1.145	1.691	0.000
F7	1.145	-0.197	1.087
F8	1.145	-0.197	-1.087

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5188	1.7945	1.0972	1.0972	2.3315	2.3807	2.3807
C2	1.5188		2.7554	2.1412	2.1412	1.3539	1.3435	1.3435
Cl3	1.7945	2.7554		2.3815	2.3815	3.9458	3.1072	3.1072
H4	1.0972	2.1412	2.3815		1.7978	2.5842	2.6417	3.2996
H5	1.0972	2.1412	2.3815	1.7978		2.5842	3.2996	2.6417
F6	2.3315	1.3539	3.9458	2.5842	2.5842		2.1784	2.1784
F7	2.3807	1.3435	3.1072	2.6417	3.2996	2.1784		2.1742
F8	2.3807	1.3435	3.1072	3.2996	2.6417	2.1784	2.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.363	C1	C2	F7	112.411
C1	C2	F8	112.411	C2	C1	Cl3	112.265
C2	C1	H4	108.800	C2	C1	H5	108.800
Cl3	C1	H4	108.468	Cl3	C1	H5	108.468
H4	C1	H5	110.027	F6	C2	F7	107.716
F6	C2	F8	107.716	F7	C2	F8	108.021

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.075
2	C	0.467
3	Cl	-0.094
4	H	0.089
5	H	0.089
6	F	-0.170
7	F	-0.153
8	F	-0.153

	x	y	z	Total
	-1.179	1.403	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	4.560	0.893	0.000
y	0.893	5.453	0.000
z	0.000	0.000	3.870

<r²>	189.936
(<r²>)^1/2	13.782

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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