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	hartrees
Energy at 0K	-830.599552
Energy at 298.15K	-830.603587
HF Energy	-830.599552
Nuclear repulsion energy	322.932729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3009	5.55
2	A'	1640	1490	18.43
3	A'	1498	1361	19.42
4	A'	1422	1292	238.90
5	A'	1348	1224	236.86
6	A'	904	821	15.34
7	A'	835	759	27.26
8	A'	665	604	42.82
9	A'	555	504	16.23
10	A'	376	341	1.25
11	A'	198	179	2.74
12	A"	3374	3066	0.82
13	A"	1515	1376	162.50
14	A"	1274	1157	95.60
15	A"	1016	923	1.46
16	A"	552	501	7.49
17	A"	365	332	1.19
18	A"	100	91	4.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.856	0.492	0.000
C2	0.642	0.433	0.000
Cl3	-1.570	-1.139	0.000
H4	-1.185	1.012	0.881
H5	-1.185	1.012	-0.881
F6	1.124	1.696	0.000
F7	1.124	-0.193	1.088
F8	1.124	-0.193	-1.088

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.4997	1.7800	1.0749	1.0749	2.3178	2.3611	2.3611
C2	1.4997		2.7138	2.1096	2.1096	1.3518	1.3447	1.3447
Cl3	1.7800	2.7138		2.3559	2.3559	3.9109	3.0561	3.0561
H4	1.0749	2.1096	2.3559		1.7630	2.5645	2.6124	3.2653
H5	1.0749	2.1096	2.3559	1.7630		2.5645	3.2653	2.6124
F6	2.3178	1.3518	3.9109	2.5645	2.5645		2.1796	2.1796
F7	2.3611	1.3447	3.0561	2.6124	3.2653	2.1796		2.1770
F8	2.3611	1.3447	3.0561	3.2653	2.6124	2.1796	2.1770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.636	C1	C2	F7	112.108
C1	C2	F8	112.108	C2	C1	Cl3	111.393
C2	C1	H4	108.935	C2	C1	H5	108.935
Cl3	C1	H4	108.694	Cl3	C1	H5	108.694
H4	C1	H5	110.186	F6	C2	F7	107.863
F6	C2	F8	107.863	F7	C2	F8	108.093

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

using model chemistry: ROHF/3-21G*

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	-0.629
2	C	1.172
3	Cl	-0.008
4	H	0.308
5	H	0.308
6	F	-0.390
7	F	-0.380
8	F	-0.380

	x	y	z	Total
	-1.693	1.659	0.000	2.370
CHELPG
AIM
ESP

<r²>	187.377
(<r²>)^1/2	13.689

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

using model chemistry: ROHF/3-21G*

States and conformations

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