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	hartrees
Energy at 0K	-797.991316
Energy at 298.15K
HF Energy	-797.991316
Nuclear repulsion energy	249.279988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1069	1035	483.45	1.25	0.68	0.81
2	A₁	769	744	45.55	5.93	0.01	0.01
3	A₁	456	442	1.15	5.82	0.33	0.50
4	E	1200	1162	303.39	0.59	0.75	0.86
4	E	1200	1162	303.40	0.59	0.75	0.86
5	E	548	531	1.60	1.16	0.75	0.86
5	E	548	531	1.60	1.16	0.75	0.86
6	E	336	325	0.03	1.30	0.75	0.86
6	E	336	325	0.03	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.355
Cl2	0.000	0.000	1.418
F3	0.000	1.249	-0.814
F4	1.082	-0.625	-0.814
F5	-1.082	-0.625	-0.814

	C1	Cl2	F3	F4	F5
C1		1.7723	1.3309	1.3309	1.3309
Cl2	1.7723		2.5572	2.5572	2.5572
F3	1.3309	2.5572		2.1637	2.1637
F4	1.3309	2.5572	2.1637		2.1637
F5	1.3309	2.5572	2.1637	2.1637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.175	Cl2	C1	F4	110.175
Cl2	C1	F5	110.175	F3	C1	F4	108.758
F3	C1	F5	108.758	F4	C1	F5	108.758

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.465
2	Cl	-0.104
3	F	-0.120
4	F	-0.120
5	F	-0.120

	x	y	z	Total
	0.000	0.000	0.216	0.216
CHELPG
AIM
ESP

	x	y	z
x	3.328	0.000	0.000
y	0.000	3.329	-0.000
z	0.000	-0.000	4.887

<r²>	115.271
(<r²>)^1/2	10.736

All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)