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	hartrees
Energy at 0K	-137.788795
Energy at 298.15K	-137.791801
HF Energy	-137.788795
Nuclear repulsion energy	36.720637

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	3251	2857	12.99	39.69	0.03	0.05
2	A₁	1646	1447	1.32	5.24	0.73	0.84
3	A₁	1221	1073	12.23	2.87	0.48	0.65
4	E	3404	2992	10.33	26.19	0.75	0.86
4	E	3404	2992	10.33	26.19	0.75	0.86
5	E	1674	1471	2.56	15.54	0.75	0.86
5	E	1674	1471	2.56	15.54	0.75	0.86
6	E	1233	1084	0.89	3.66	0.75	0.86
6	E	1233	1084	0.89	3.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.633
F2	0.000	0.000	0.767
H3	0.000	1.037	-1.035
H4	0.898	-0.518	-1.035
H5	-0.898	-0.518	-1.035

	C1	F2	H3	H4	H5
C1		1.4007	1.1121	1.1121	1.1121
F2	1.4007		2.0794	2.0794	2.0794
H3	1.1121	2.0794		1.7961	1.7961
H4	1.1121	2.0794	1.7961		1.7961
H5	1.1121	2.0794	1.7961	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	111.175	F2	C1	H4	111.175
F2	C1	H5	111.175	H3	C1	H4	107.715
H3	C1	H5	107.715	H4	C1	H5	107.715

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

using model chemistry: mPW1PW91/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	-0.124
2	F	-0.104
3	H	0.076
4	H	0.076
5	H	0.076

	x	y	z	Total
	0.000	0.000	-0.963	0.963
CHELPG
AIM
ESP

<r²>	20.952
(<r²>)^1/2	4.577

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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