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	hartrees
Energy at 0K	-139.647851
Energy at 298.15K	-139.650850
HF Energy	-139.647851
Nuclear repulsion energy	37.046075

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	2955	2955	31.94	159.53	0.03	0.05
2	A₁	1433	1433	1.24	2.17	0.49	0.66
3	A₁	1030	1030	98.56	4.28	0.61	0.75
4	E	3039	3039	34.53	53.92	0.75	0.86
4	E	3039	3039	34.53	53.93	0.75	0.86
5	E	1439	1439	3.46	9.56	0.75	0.86
5	E	1439	1439	3.46	9.56	0.75	0.86
6	E	1152	1152	0.37	4.56	0.75	0.86
6	E	1152	1152	0.37	4.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.638
F2	0.000	0.000	0.757
H3	0.000	1.039	-0.996
H4	0.900	-0.520	-0.996
H5	-0.900	-0.520	-0.996

	C1	F2	H3	H4	H5
C1		1.3947	1.0994	1.0994	1.0994
F2	1.3947		2.0379	2.0379	2.0379
H3	1.0994	2.0379		1.8003	1.8003
H4	1.0994	2.0379	1.8003		1.8003
H5	1.0994	2.0379	1.8003	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.016	F2	C1	H4	109.016
F2	C1	H5	109.016	H3	C1	H4	109.923
H3	C1	H5	109.923	H4	C1	H5	109.923

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.079
2	F	-0.226
3	H	0.102
4	H	0.102
5	H	0.102

	x	y	z	Total
	0.000	0.000	-1.737	1.737
CHELPG
AIM
ESP

<r²>	21.425
(<r²>)^1/2	4.629

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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