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	hartrees
Energy at 0K	-834.751988
Energy at 298.15K	-834.756123
HF Energy	-834.751988
Nuclear repulsion energy	325.593391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2824	10.25
2	A'	1583	1363	47.82
3	A'	1497	1289	108.66
4	A'	1408	1212	163.06
5	A'	1304	1123	300.57
6	A'	931	801	25.16
7	A'	855	736	41.69
8	A'	695	598	38.00
9	A'	583	502	9.69
10	A'	385	332	0.38
11	A'	199	171	2.11
12	A"	3356	2888	0.39
13	A"	1445	1244	242.77
14	A"	1226	1055	94.29
15	A"	990	852	8.67
16	A"	582	501	3.75
17	A"	378	325	1.05
18	A"	105	90	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.852	0.491	0.000
C2	0.655	0.425	0.000
Cl3	-1.587	-1.126	0.000
H4	-1.178	1.019	0.890
H5	-1.178	1.019	-0.890
F6	1.130	1.661	0.000
F7	1.130	-0.185	1.065
F8	1.130	-0.185	-1.065

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5085	1.7765	1.0849	1.0849	2.3015	2.3493	2.3493
C2	1.5085		2.7268	2.1226	2.1226	1.3241	1.3159	1.3159
Cl3	1.7765	2.7268		2.3583	2.3583	3.8927	3.0667	3.0667
H4	1.0849	2.1226	2.3583		1.7795	2.5555	2.6093	3.2554
H5	1.0849	2.1226	2.3583	1.7795		2.5555	3.2554	2.6093
F6	2.3015	1.3241	3.8927	2.5555	2.5555		2.1312	2.1312
F7	2.3493	1.3159	3.0667	2.6093	3.2554	2.1312		2.1295
F8	2.3493	1.3159	3.0667	3.2554	2.6093	2.1312	2.1295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.509	C1	C2	F7	112.388
C1	C2	F8	112.388	C2	C1	Cl3	111.955
C2	C1	H4	108.763	C2	C1	H5	108.763
Cl3	C1	H4	108.583	Cl3	C1	H5	108.583
H4	C1	H5	110.189	F6	C2	F7	107.661
F6	C2	F8	107.661	F7	C2	F8	108.026

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

using model chemistry: ROHF/cc-pVDZ

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	-0.098
2	C	0.766
3	Cl	-0.122
4	H	0.108
5	H	0.108
6	F	-0.265
7	F	-0.248
8	F	-0.248

	x	y	z	Total
	-1.371	1.599	0.000	2.106
CHELPG
AIM
ESP

<r²>	185.804
(<r²>)^1/2	13.631

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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