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	hartrees
Energy at 0K	-139.639043
Energy at 298.15K	-139.642047
HF Energy	-139.639043
Nuclear repulsion energy	37.090501

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	2948	2928	33.23	157.48	0.03	0.05
2	A₁	1436	1426	1.48	2.97	0.48	0.65
3	A₁	1041	1034	94.30	3.74	0.66	0.79
4	E	3027	3006	39.16	56.24	0.75	0.86
4	E	3027	3006	39.16	56.24	0.75	0.86
5	E	1439	1429	3.09	9.47	0.75	0.86
5	E	1439	1429	3.09	9.47	0.75	0.86
6	E	1154	1146	0.41	4.06	0.75	0.86
6	E	1154	1146	0.41	4.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.635
F2	0.000	0.000	0.756
H3	0.000	1.038	-0.998
H4	0.899	-0.519	-0.998
H5	-0.899	-0.519	-0.998

	C1	F2	H3	H4	H5
C1		1.3911	1.1001	1.1001	1.1001
F2	1.3911		2.0387	2.0387	2.0387
H3	1.1001	2.0387		1.7985	1.7985
H4	1.1001	2.0387	1.7985		1.7985
H5	1.1001	2.0387	1.7985	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.285	F2	C1	H4	109.285
F2	C1	H5	109.285	H3	C1	H4	109.657
H3	C1	H5	109.657	H4	C1	H5	109.657

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.020
2	F	-0.222
3	H	0.067
4	H	0.067
5	H	0.067

	x	y	z	Total
	0.000	0.000	-1.673	1.673
CHELPG
AIM
ESP

<r²>	21.352
(<r²>)^1/2	4.621

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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