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	hartrees
Energy at 0K	-831.093077
Energy at 298.15K	-831.096799
HF Energy	-830.488866
Nuclear repulsion energy	315.227189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3057	2.74
2	A'	1537	1490	15.12
3	A'	1362	1320	14.41
4	A'	1312	1271	189.44
5	A'	1232	1194	180.56
6	A'	834	808	6.46
7	A'	730	708	20.62
8	A'	609	591	35.13
9	A'	513	497	11.73
10	A'	336	325	0.90
11	A'	176	171	2.25
12	A"	3226	3127	0.13
13	A"	1399	1356	136.05
14	A"	1147	1112	69.29
15	A"	922	893	0.59
16	A"	512	496	5.54
17	A"	338	327	0.96
18	A"	91	88	4.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.529	0.000
C2	0.650	0.465	0.000
Cl3	-1.585	-1.217	0.000
H4	-1.217	1.023	0.902
H5	-1.217	1.023	-0.902
F6	1.135	1.757	0.000
F7	1.135	-0.174	1.112
F8	1.135	-0.174	-1.112

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5131	1.8901	1.0886	1.0886	2.3442	2.3908	2.3908
C2	1.5131		2.7979	2.1477	2.1477	1.3801	1.3709	1.3709
Cl3	1.8901	2.7979		2.4430	2.4430	4.0308	3.1186	3.1186
H4	1.0886	2.1477	2.4430		1.8050	2.6241	2.6472	3.3200
H5	1.0886	2.1477	2.4430	1.8050		2.6241	3.3200	2.6472
F6	2.3442	1.3801	4.0308	2.6241	2.6241		2.2283	2.2283
F7	2.3908	1.3709	3.1186	2.6472	3.3200	2.2283		2.2241
F8	2.3908	1.3709	3.1186	3.3200	2.6472	2.2283	2.2241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.146	C1	C2	F7	111.890
C1	C2	F8	111.890	C2	C1	Cl3	110.106
C2	C1	H4	110.211	C2	C1	H5	110.211
Cl3	C1	H4	107.109	Cl3	C1	H5	107.109
H4	C1	H5	111.994	F6	C2	F7	108.184
F6	C2	F8	108.184	F7	C2	F8	108.417

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

using model chemistry: QCISD/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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All results from a given calculation for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: QCISD/3-21G

States and conformations

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