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	hartrees
Energy at 0K	-138.826613
Energy at 298.15K	-138.829639
HF Energy	-138.826613
Nuclear repulsion energy	36.765943

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	3050	2927	21.92	106.54	0.03	0.06
2	A₁	1560	1497	3.56	8.11	0.73	0.84
3	A₁	1088	1044	49.20	4.38	0.53	0.69
4	E	3116	2991	49.09	54.65	0.75	0.86
4	E	3116	2991	49.09	54.65	0.75	0.86
5	E	1568	1505	3.34	23.78	0.75	0.86
5	E	1568	1505	3.34	23.78	0.75	0.86
6	E	1191	1143	0.03	8.22	0.75	0.86
6	E	1191	1143	0.03	8.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.641
F2	0.000	0.000	0.769
H3	0.000	1.028	-1.023
H4	0.890	-0.514	-1.023
H5	-0.890	-0.514	-1.023

	C1	F2	H3	H4	H5
C1		1.4101	1.0961	1.0961	1.0961
F2	1.4101		2.0651	2.0651	2.0651
H3	1.0961	2.0651		1.7800	1.7800
H4	1.0961	2.0651	1.7800		1.7800
H5	1.0961	2.0651	1.7800	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	110.353	F2	C1	H4	110.353
F2	C1	H5	110.353	H3	C1	H4	108.575
H3	C1	H5	108.575	H4	C1	H5	108.575

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

using model chemistry: PBE1PBE/3-21G*

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	-0.307
2	F	-0.311
3	H	0.206
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	-1.929	1.929
CHELPG
AIM
ESP

<r²>	21.436
(<r²>)^1/2	4.630

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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