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	hartrees
Energy at 0K	-139.815010
Energy at 298.15K	-139.818027
HF Energy	-139.815010
Nuclear repulsion energy	37.250781

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	3030	2936	33.61	173.18	0.02	0.04
2	A₁	1484	1438	0.88	0.66	0.08	0.15
3	A₁	1042	1010	111.34	5.53	0.42	0.59
4	E	3110	3014	28.78	46.30	0.75	0.86
4	E	3110	3014	28.78	46.33	0.75	0.86
5	E	1495	1449	5.21	4.17	0.75	0.86
5	E	1495	1449	5.21	4.16	0.75	0.86
6	E	1194	1157	1.13	1.61	0.75	0.86
6	E	1194	1157	1.13	1.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.753
H3	0.000	1.031	-0.987
H4	0.893	-0.516	-0.987
H5	-0.893	-0.516	-0.987

	C1	F2	H3	H4	H5
C1		1.3904	1.0890	1.0890	1.0890
F2	1.3904		2.0228	2.0228	2.0228
H3	1.0890	2.0228		1.7863	1.7863
H4	1.0890	2.0228	1.7863		1.7863
H5	1.0890	2.0228	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.734	F2	C1	H4	108.734
F2	C1	H5	108.734	H3	C1	H4	110.198
H3	C1	H5	110.198	H4	C1	H5	110.198

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.285
2	F	-0.530
3	H	0.272
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.000	0.000	-1.865	1.865
CHELPG
AIM
ESP

<r²>	21.298
(<r²>)^1/2	4.615

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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