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	hartrees
Energy at 0K	-837.342654
Energy at 298.15K	-837.346466
HF Energy	-837.342654
Nuclear repulsion energy	321.381621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3003	7.89
2	A'	1471	1423	14.14
3	A'	1340	1297	39.48
4	A'	1261	1220	145.95
5	A'	1126	1090	262.50
6	A'	847	819	19.23
7	A'	783	758	31.59
8	A'	631	611	24.61
9	A'	528	511	3.76
10	A'	351	339	0.32
11	A'	182	176	1.22
12	A"	3166	3063	0.00
13	A"	1284	1242	125.17
14	A"	1104	1068	127.28
15	A"	908	878	16.38
16	A"	528	510	0.89
17	A"	349	338	1.40
18	A"	94	91	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	0.490	0.000
C2	0.665	0.427	0.000
Cl3	-1.608	-1.129	0.000
H4	-1.184	1.022	0.889
H5	-1.184	1.022	-0.889
F6	1.143	1.686	0.000
F7	1.143	-0.196	1.084
F8	1.143	-0.196	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5243	1.7843	1.0857	1.0857	2.3313	2.3769	2.3769
C2	1.5243		2.7544	2.1359	2.1359	1.3472	1.3382	1.3382
Cl3	1.7843	2.7544		2.3654	2.3654	3.9362	3.1007	3.1007
H4	1.0857	2.1359	2.3654		1.7776	2.5781	2.6335	3.2846
H5	1.0857	2.1359	2.3654	1.7776		2.5781	3.2846	2.6335
F6	2.3313	1.3472	3.9362	2.5781	2.5781		2.1718	2.1718
F7	2.3769	1.3382	3.1007	2.6335	3.2846	2.1718		2.1674
F8	2.3769	1.3382	3.1007	3.2846	2.6335	2.1718	2.1674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.404	C1	C2	F7	112.112
C1	C2	F8	112.112	C2	C1	Cl3	112.471
C2	C1	H4	108.678	C2	C1	H5	108.678
Cl3	C1	H4	108.547	Cl3	C1	H5	108.547
H4	C1	H5	109.902	F6	C2	F7	107.944
F6	C2	F8	107.944	F7	C2	F8	108.163

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

using model chemistry: B3LYP/aug-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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All results from a given calculation for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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