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	hartrees
Energy at 0K	-139.758889
Energy at 298.15K	-139.761914
HF Energy	-139.758889
Nuclear repulsion energy	37.413782

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	3047	2915	33.96	171.85	0.02	0.04
2	A₁	1491	1426	0.74	0.66	0.10	0.18
3	A₁	1077	1030	114.73	5.35	0.41	0.58
4	E	3135	2999	28.79	44.21	0.75	0.86
4	E	3135	2999	28.81	44.25	0.75	0.86
5	E	1501	1436	5.93	4.16	0.75	0.86
5	E	1501	1436	5.95	4.18	0.75	0.86
6	E	1202	1150	1.08	1.46	0.75	0.86
6	E	1202	1150	1.08	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
F2	0.000	0.000	0.749
H3	0.000	1.031	-0.984
H4	0.893	-0.516	-0.984
H5	-0.893	-0.516	-0.984

	C1	F2	H3	H4	H5
C1		1.3804	1.0899	1.0899	1.0899
F2	1.3804		2.0168	2.0168	2.0168
H3	1.0899	2.0168		1.7860	1.7860
H4	1.0899	2.0168	1.7860		1.7860
H5	1.0899	2.0168	1.7860	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.892	F2	C1	H4	108.892
F2	C1	H5	108.892	H3	C1	H4	110.044
H3	C1	H5	110.044	H4	C1	H5	110.044

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

using model chemistry: wB97X-D/aug-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	-0.345
2	F	-0.385
3	H	0.243
4	H	0.243
5	H	0.243

	x	y	z	Total
	0.000	0.000	-1.821	1.821
CHELPG
AIM
ESP

	x	y	z
x	2.460	0.000	0.000
y	0.000	2.460	-0.000
z	0.000	-0.000	2.664

<r²>	21.084
(<r²>)^1/2	4.592

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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