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	hartrees
Energy at 0K	-137.645575
Energy at 298.15K	-137.648561
HF Energy	-137.645575
Nuclear repulsion energy	36.423275

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	3107	2839	24.71	43.08	0.02	0.03
2	A₁	1600	1461	2.37	6.13	0.75	0.85
3	A₁	1166	1065	15.58	2.16	0.51	0.67
4	E	3241	2961	19.81	28.73	0.75	0.86
4	E	3241	2961	19.81	28.73	0.75	0.86
5	E	1618	1479	2.01	15.55	0.75	0.86
5	E	1618	1479	2.01	15.55	0.75	0.86
6	E	1197	1093	0.48	3.67	0.75	0.86
6	E	1197	1093	0.48	3.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.636
F2	0.000	0.000	0.774
H3	0.000	1.046	-1.048
H4	0.905	-0.523	-1.048
H5	-0.905	-0.523	-1.048

	C1	F2	H3	H4	H5
C1		1.4099	1.1238	1.1238	1.1238
F2	1.4099		2.1005	2.1005	2.1005
H3	1.1238	2.1005		1.8110	1.8110
H4	1.1238	2.1005	1.8110		1.8110
H5	1.1238	2.1005	1.8110	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	111.503	F2	C1	H4	111.503
F2	C1	H5	111.503	H3	C1	H4	107.365
H3	C1	H5	107.365	H4	C1	H5	107.365

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

using model chemistry: PBEPBE/STO-3G

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	-0.136
2	F	-0.082
3	H	0.072
4	H	0.072
5	H	0.072

	x	y	z	Total
	0.000	0.000	-0.814	0.814
CHELPG
AIM
ESP

<r²>	21.199
(<r²>)^1/2	4.604

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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