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	hartrees
Energy at 0K	-834.714138
Energy at 298.15K	-834.718277
HF Energy	-834.714138
Nuclear repulsion energy	325.678734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2806	11.36
2	A'	1609	1375	34.21
3	A'	1515	1295	76.12
4	A'	1431	1223	170.67
5	A'	1329	1136	281.29
6	A'	938	802	24.20
7	A'	866	740	39.13
8	A'	695	594	36.23
9	A'	580	496	9.60
10	A'	386	330	0.34
11	A'	202	172	2.10
12	A"	3354	2866	0.91
13	A"	1470	1256	213.50
14	A"	1254	1072	85.20
15	A"	1008	862	8.34
16	A"	579	495	3.35
17	A"	379	324	1.25
18	A"	108	92	4.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.488	0.000
C2	0.658	0.424	0.000
Cl3	-1.589	-1.122	0.000
H4	-1.175	1.015	0.883
H5	-1.175	1.015	-0.883
F6	1.130	1.661	0.000
F7	1.130	-0.188	1.066
F8	1.130	-0.188	-1.066

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5105	1.7708	1.0784	1.0784	2.3029	2.3494	2.3494
C2	1.5105		2.7271	2.1184	2.1184	1.3241	1.3165	1.3165
Cl3	1.7708	2.7271		2.3493	2.3493	3.8908	3.0664	3.0664
H4	1.0784	2.1184	2.3493		1.7670	2.5516	2.6062	3.2494
H5	1.0784	2.1184	2.3493	1.7670		2.5516	3.2494	2.6062
F6	2.3029	1.3241	3.8908	2.5516	2.5516		2.1337	2.1337
F7	2.3494	1.3165	3.0664	2.6062	3.2494	2.1337		2.1316
F8	2.3494	1.3165	3.0664	3.2494	2.6062	2.1337	2.1316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.485	C1	C2	F7	112.229
C1	C2	F8	112.229	C2	C1	Cl3	112.182
C2	C1	H4	108.672	C2	C1	H5	108.672
Cl3	C1	H4	108.638	Cl3	C1	H5	108.638
H4	C1	H5	110.029	F6	C2	F7	107.806
F6	C2	F8	107.806	F7	C2	F8	108.103

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

using model chemistry: ROHF/6-31G**

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	-0.407
2	C	1.093
3	Cl	-0.040
4	H	0.201
5	H	0.201
6	F	-0.361
7	F	-0.344
8	F	-0.344

	x	y	z	Total
	-1.215	1.658	0.000	2.056
CHELPG
AIM
ESP

<r²>	185.589
(<r²>)^1/2	13.623

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

using model chemistry: ROHF/6-31G**

States and conformations

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