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	hartrees
Energy at 0K	-837.212588
Energy at 298.15K	-837.216490
HF Energy	-837.212588
Nuclear repulsion energy	323.273125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2992	7.96
2	A'	1478	1413	18.92
3	A'	1362	1303	80.87
4	A'	1286	1229	132.12
5	A'	1173	1121	259.50
6	A'	872	834	20.08
7	A'	811	775	26.10
8	A'	646	618	24.72
9	A'	543	519	4.55
10	A'	360	344	0.34
11	A'	187	178	1.38
12	A"	3197	3056	0.02
13	A"	1312	1254	163.63
14	A"	1129	1080	105.36
15	A"	920	880	10.96
16	A"	540	516	1.31
17	A"	356	341	1.25
18	A"	98	93	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.489	0.000
C2	0.661	0.425	0.000
Cl3	-1.595	-1.124	0.000
H4	-1.183	1.019	0.890
H5	-1.183	1.019	-0.890
F6	1.136	1.677	0.000
F7	1.136	-0.194	1.078
F8	1.136	-0.194	-1.078

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5199	1.7741	1.0857	1.0857	2.3200	2.3665	2.3665
C2	1.5199		2.7371	2.1325	2.1325	1.3393	1.3305	1.3305
Cl3	1.7741	2.7371		2.3568	2.3568	3.9122	3.0796	3.0796
H4	1.0857	2.1325	2.3568		1.7794	2.5694	2.6239	3.2744
H5	1.0857	2.1325	2.3568	1.7794		2.5694	3.2744	2.6239
F6	2.3200	1.3393	3.9122	2.5694	2.5694		2.1599	2.1599
F7	2.3665	1.3305	3.0796	2.6239	3.2744	2.1599		2.1562
F8	2.3665	1.3305	3.0796	3.2744	2.6239	2.1599	2.1562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.305	C1	C2	F7	112.071
C1	C2	F8	112.071	C2	C1	Cl3	112.158
C2	C1	H4	108.715	C2	C1	H5	108.715
Cl3	C1	H4	108.590	Cl3	C1	H5	108.590
H4	C1	H5	110.066	F6	C2	F7	107.997
F6	C2	F8	107.997	F7	C2	F8	108.244

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

using model chemistry: wB97X-D/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	-0.143
2	C	0.484
3	Cl	-0.116
4	H	0.125
5	H	0.125
6	F	-0.166
7	F	-0.154
8	F	-0.154

	x	y	z	Total
	-1.248	1.419	0.000	1.890
CHELPG
AIM
ESP

	x	y	z
x	5.408	0.861	0.000
y	0.861	6.107	0.000
z	0.000	0.000	4.630

<r²>	187.268
(<r²>)^1/2	13.685

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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