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	hartrees
Energy at 0K	-139.583226
Energy at 298.15K	-139.586225
HF Energy	-139.583226
Nuclear repulsion energy	36.974112

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	2939	2922	32.50	148.59	0.03	0.06
2	A₁	1426	1418	6.17	5.29	0.62	0.76
3	A₁	1055	1049	91.80	3.74	0.68	0.81
4	E	3024	3006	45.39	68.05	0.75	0.86
4	E	3024	3006	45.39	68.05	0.75	0.86
5	E	1411	1403	2.45	15.69	0.75	0.86
5	E	1411	1403	2.45	15.69	0.75	0.86
6	E	1142	1135	0.60	5.29	0.75	0.86
6	E	1142	1135	0.60	5.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.632
F2	0.000	0.000	0.757
H3	0.000	1.046	-1.009
H4	0.906	-0.523	-1.009
H5	-0.906	-0.523	-1.009

	C1	F2	H3	H4	H5
C1		1.3891	1.1120	1.1120	1.1120
F2	1.3891		2.0528	2.0528	2.0528
H3	1.1120	2.0528		1.8117	1.8117
H4	1.1120	2.0528	1.8117		1.8117
H5	1.1120	2.0528	1.8117	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.833	F2	C1	H4	109.833
F2	C1	H5	109.833	H3	C1	H4	109.107
H3	C1	H5	109.107	H4	C1	H5	109.107

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.122
2	F	-0.224
3	H	0.034
4	H	0.034
5	H	0.034

	x	y	z	Total
	0.000	0.000	-1.588	1.588
CHELPG
AIM
ESP

<r²>	21.324
(<r²>)^1/2	4.618

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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