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	hartrees
Energy at 0K	-139.123045
Energy at 298.15K	-139.126055
HF Energy	-139.123045
Nuclear repulsion energy	37.492542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2945	2913	29.52
2	A₁	1418	1403	0.55
3	A₁	1104	1092	97.25
4	E	3030	2997	26.41
4	E	3030	2997	26.40
5	E	1416	1401	5.20
5	E	1416	1401	5.20
6	E	1151	1138	0.10
6	E	1151	1138	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.622
F2	0.000	0.000	0.745
H3	0.000	1.037	-0.992
H4	0.898	-0.519	-0.992
H5	-0.898	-0.519	-0.992

	C1	F2	H3	H4	H5
C1		1.3673	1.1013	1.1013	1.1013
F2	1.3673		2.0237	2.0237	2.0237
H3	1.1013	2.0237		1.7963	1.7963
H4	1.1013	2.0237	1.7963		1.7963
H5	1.1013	2.0237	1.7963	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.658	F2	C1	H4	109.658
F2	C1	H5	109.658	H3	C1	H4	109.283
H3	C1	H5	109.283	H4	C1	H5	109.283

All results from a given calculation for CH₃F (Methyl fluoride)

using model chemistry: LSDA/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	-0.009
2	F	-0.204
3	H	0.071
4	H	0.071
5	H	0.071

	x	y	z	Total
	0.000	0.000	-1.663	1.663
CHELPG
AIM
ESP

<r²>	21.087
(<r²>)^1/2	4.592

All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for CH₃F (Methyl fluoride)