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	hartrees
Energy at 0K	-352.562326
Energy at 298.15K
HF Energy	-352.562326
Nuclear repulsion energy	169.127516

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	999	960	412.25	3.29	0.48	0.65
2	A₁	691	664	39.65	7.46	0.01	0.01
3	A₁	421	405	0.00	9.15	0.40	0.57
4	E	1106	1063	316.57	1.02	0.75	0.86
4	E	1106	1063	316.58	1.02	0.75	0.86
5	E	494	475	5.31	2.86	0.75	0.86
5	E	494	475	5.31	2.86	0.75	0.86
6	E	309	297	0.22	3.13	0.75	0.86
6	E	309	297	0.22	3.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.357
Cl2	0.000	0.000	1.467
F3	0.000	1.296	-0.844
F4	1.122	-0.648	-0.844
F5	-1.122	-0.648	-0.844

	C1	Cl2	F3	F4	F5
C1		1.8240	1.3846	1.3846	1.3846
Cl2	1.8240		2.6497	2.6497	2.6497
F3	1.3846	2.6497		2.2449	2.2449
F4	1.3846	2.6497	2.2449		2.2449
F5	1.3846	2.6497	2.2449	2.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.597	Cl2	C1	F4	110.597
Cl2	C1	F5	110.597	F3	C1	F4	108.322
F3	C1	F5	108.322	F4	C1	F5	108.322

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

using model chemistry: B3LYP/LANL2DZ

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	0.375
2	Cl	0.063
3	F	-0.146
4	F	-0.146
5	F	-0.146

	x	y	z	Total
	0.000	0.000	0.742	0.742
CHELPG
AIM
ESP

<r²>	101.287
(<r²>)^1/2	10.064