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	hartrees
Energy at 0K	-31.631299
Energy at 298.15K	-31.634318
HF Energy	-31.631299
Nuclear repulsion energy	22.748938

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	3074	3074	45.39	150.33	0.04	0.07
2	A₁	1508	1508	4.92	5.39	0.67	0.81
3	A₁	1082	1082	116.68	6.66	0.47	0.64
4	E	3165	3165	73.80	61.03	0.75	0.86
4	E	3165	3165	74.16	61.29	0.75	0.86
5	E	1503	1503	3.06	15.20	0.75	0.86
5	E	1503	1503	3.06	15.19	0.75	0.86
6	E	1200	1200	0.48	6.99	0.75	0.86
6	E	1200	1200	0.47	7.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.755
H3	0.000	1.042	-0.992
H4	0.903	-0.521	-0.992
H5	-0.903	-0.521	-0.992

	C1	F2	H3	H4	H5
C1		1.3925	1.1010	1.1010	1.1010
F2	1.3925		2.0347	2.0347	2.0347
H3	1.1010	2.0347		1.8052	1.8052
H4	1.1010	2.0347	1.8052		1.8052
H5	1.1010	2.0347	1.8052	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.812	F2	C1	H4	108.812
F2	C1	H5	108.812	H3	C1	H4	110.122
H3	C1	H5	110.122	H4	C1	H5	110.122

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

using model chemistry: wB97X-D/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	-0.302
2	F	-0.232
3	H	0.178
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.000	0.000	-2.070	2.070
CHELPG
AIM
ESP

	x	y	z
x	1.739	0.000	0.000
y	0.000	1.742	-0.003
z	0.000	-0.003	1.841

<r²>	19.131
(<r²>)^1/2	4.374

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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