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	hartrees
Energy at 0K	-31.635335
Energy at 298.15K	-31.638344
HF Energy	-31.635335
Nuclear repulsion energy	22.642206

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	3040	2936	42.01	139.50	0.04	0.08
2	A₁	1492	1441	4.30	5.28	0.67	0.80
3	A₁	1056	1020	110.90	7.07	0.43	0.60
4	E	3129	3022	66.62	57.90	0.75	0.86
4	E	3129	3022	66.64	57.90	0.75	0.86
5	E	1485	1434	2.80	14.72	0.75	0.86
5	E	1485	1434	2.80	14.72	0.75	0.86
6	E	1181	1140	0.37	7.13	0.75	0.86
6	E	1181	1140	0.38	7.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.641
F2	0.000	0.000	0.760
H3	0.000	1.045	-0.997
H4	0.905	-0.523	-0.997
H5	-0.905	-0.523	-0.997

	C1	F2	H3	H4	H5
C1		1.4010	1.1039	1.1039	1.1039
F2	1.4010		2.0440	2.0440	2.0440
H3	1.1039	2.0440		1.8101	1.8101
H4	1.1039	2.0440	1.8101		1.8101
H5	1.1039	2.0440	1.8101	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.796	F2	C1	H4	108.796
F2	C1	H5	108.796	H3	C1	H4	110.138
H3	C1	H5	110.138	H4	C1	H5	110.138

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

using model chemistry: B3LYP/CEP-31G*

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	-0.336
2	F	-0.231
3	H	0.189
4	H	0.189
5	H	0.189

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	19.293
(<r²>)^1/2	4.392

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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