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	hartrees
Energy at 0K	-835.935017
Energy at 298.15K	-835.938951
HF Energy	-834.737669
Nuclear repulsion energy	324.641256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2987	6.73
2	A'	1500	1421	23.37
3	A'	1400	1327	82.87
4	A'	1330	1260	110.69
5	A'	1234	1169	210.88
6	A'	890	843	16.38
7	A'	826	782	22.62
8	A'	655	620	25.44
9	A'	550	521	5.68
10	A'	363	344	0.41
11	A'	186	177	1.27
12	A"	3223	3054	0.05
13	A"	1366	1294	164.29
14	A"	1159	1098	62.69
15	A"	940	891	5.19
16	A"	545	516	2.01
17	A"	354	336	1.06
18	A"	100	95	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.865	0.489	0.000
C2	0.650	0.433	0.000
Cl3	-1.565	-1.141	0.000
H4	-1.196	1.016	0.893
H5	-1.196	1.016	-0.893
F6	1.122	1.681	0.000
F7	1.122	-0.184	1.075
F8	1.122	-0.184	-1.075

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5155	1.7737	1.0883	1.0883	2.3166	2.3566	2.3566
C2	1.5155		2.7167	2.1314	2.1314	1.3342	1.3261	1.3261
Cl3	1.7737	2.7167		2.3633	2.3633	3.8960	3.0471	3.0471
H4	1.0883	2.1314	2.3633		1.7853	2.5709	2.6162	3.2683
H5	1.0883	2.1314	2.3633	1.7853		2.5709	3.2683	2.6162
F6	2.3166	1.3342	3.8960	2.5709	2.5709		2.1528	2.1528
F7	2.3566	1.3261	3.0471	2.6162	3.2683	2.1528		2.1492
F8	2.3566	1.3261	3.0471	3.2683	2.6162	2.1528	2.1492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.596	C1	C2	F7	111.882
C1	C2	F8	111.882	C2	C1	Cl3	111.128
C2	C1	H4	108.779	C2	C1	H5	108.779
Cl3	C1	H4	108.969	Cl3	C1	H5	108.969
H4	C1	H5	110.214	F6	C2	F7	108.042
F6	C2	F8	108.042	F7	C2	F8	108.256

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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