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	hartrees
Energy at 0K	-139.703877
Energy at 298.15K	-139.706909
HF Energy	-139.703877
Nuclear repulsion energy	37.570278

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	3029	3029	29.43	114.61	0.03	0.07
2	A₁	1516	1516	4.05	3.71	0.69	0.82
3	A₁	1121	1121	92.10	3.92	0.50	0.66
4	E	3116	3116	44.82	53.24	0.75	0.86
4	E	3116	3116	44.82	53.22	0.75	0.86
5	E	1504	1504	2.23	13.87	0.75	0.86
5	E	1504	1504	2.24	13.87	0.75	0.86
6	E	1217	1217	1.07	4.63	0.75	0.86
6	E	1217	1217	1.07	4.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.622
F2	0.000	0.000	0.745
H3	0.000	1.031	-0.991
H4	0.893	-0.516	-0.991
H5	-0.893	-0.516	-0.991

	C1	F2	H3	H4	H5
C1		1.3666	1.0953	1.0953	1.0953
F2	1.3666		2.0193	2.0193	2.0193
H3	1.0953	2.0193		1.7859	1.7859
H4	1.0953	2.0193	1.7859		1.7859
H5	1.0953	2.0193	1.7859	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.718	F2	C1	H4	109.718
F2	C1	H5	109.718	H3	C1	H4	109.224
H3	C1	H5	109.224	H4	C1	H5	109.224

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.231
2	F	-0.170
3	H	0.134
4	H	0.134
5	H	0.134

	x	y	z	Total
	0.000	0.000	-1.628	1.628
CHELPG
AIM
ESP

	x	y	z
x	2.086	0.000	0.000
y	0.000	2.087	-0.001
z	0.000	-0.001	2.074

<r²>	20.790
(<r²>)^1/2	4.560

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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