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	hartrees
Energy at 0K	-797.957125
Energy at 298.15K
HF Energy	-797.957125
Nuclear repulsion energy	250.867497

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	1110	1062	525.39	1.82	0.65	0.79
2	A₁	796	761	45.81	5.19	0.01	0.02
3	A₁	474	454	0.45	6.19	0.38	0.55
4	E	1244	1190	351.13	0.46	0.75	0.86
4	E	1244	1190	351.06	0.46	0.75	0.86
5	E	568	544	2.43	1.36	0.75	0.86
5	E	568	544	2.43	1.36	0.75	0.86
6	E	349	333	0.04	1.60	0.75	0.86
6	E	349	333	0.04	1.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.354
Cl2	0.000	0.000	1.412
F3	0.000	1.239	-0.810
F4	1.073	-0.620	-0.810
F5	-1.073	-0.620	-0.810

	C1	Cl2	F3	F4	F5
C1		1.7660	1.3205	1.3205	1.3205
Cl2	1.7660		2.5439	2.5439	2.5439
F3	1.3205	2.5439		2.1467	2.1467
F4	1.3205	2.5439	2.1467		2.1467
F5	1.3205	2.5439	2.1467	2.1467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.182	Cl2	C1	F4	110.182
Cl2	C1	F5	110.182	F3	C1	F4	108.752
F3	C1	F5	108.752	F4	C1	F5	108.752

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

using model chemistry: B1B95/TZVP

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	0.377
2	Cl	-0.028
3	F	-0.116
4	F	-0.116
5	F	-0.116

	x	y	z	Total
	0.000	0.000	0.387	0.387
CHELPG
AIM
ESP

	x	y	z
x	3.023	0.000	0.000
y	0.000	3.023	-0.000
z	0.000	-0.000	4.573

<r²>	114.395
(<r²>)^1/2	10.696

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

using model chemistry: B1B95/TZVP

States and conformations

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