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	hartrees
Energy at 0K	-139.763592
Energy at 298.15K	-139.766616
HF Energy	-139.763592
Nuclear repulsion energy	37.433709

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	3048	2911	29.91	152.82	0.03	0.06
2	A₁	1494	1427	1.60	1.57	0.56	0.72
3	A₁	1083	1035	111.79	4.71	0.56	0.72
4	E	3137	2996	32.36	49.97	0.75	0.86
4	E	3137	2996	32.37	49.98	0.75	0.86
5	E	1500	1433	4.27	8.55	0.75	0.86
5	E	1500	1433	4.29	8.56	0.75	0.86
6	E	1205	1151	0.91	3.84	0.75	0.86
6	E	1205	1151	0.91	3.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.630
F2	0.000	0.000	0.749
H3	0.000	1.031	-0.985
H4	0.893	-0.515	-0.985
H5	-0.893	-0.515	-0.985

	C1	F2	H3	H4	H5
C1		1.3788	1.0904	1.0904	1.0904
F2	1.3788		2.0171	2.0171	2.0171
H3	1.0904	2.0171		1.7857	1.7857
H4	1.0904	2.0171	1.7857		1.7857
H5	1.0904	2.0171	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.000	F2	C1	H4	109.000
F2	C1	H5	109.000	H3	C1	H4	109.938
H3	C1	H5	109.938	H4	C1	H5	109.938

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.029
2	F	-0.253
3	H	0.094
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.000	0.000	-1.816	1.816
CHELPG
AIM
ESP

	x	y	z
x	2.234	0.000	0.000
y	0.000	2.234	-0.000
z	0.000	-0.000	2.339

<r²>	21.021
(<r²>)^1/2	4.585

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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