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	hartrees
Energy at 0K	-139.718329
Energy at 298.15K	-139.721345
HF Energy	-139.718329
Nuclear repulsion energy	37.147546

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	3047	3047	35.07	171.47	0.02	0.04
2	A₁	1457	1457	0.56	0.59	0.16	0.27
3	A₁	1059	1059	115.69	5.66	0.38	0.55
4	E	3150	3150	29.34	43.78	0.75	0.86
4	E	3150	3150	29.30	43.79	0.75	0.86
5	E	1469	1469	5.87	4.03	0.75	0.86
5	E	1469	1469	5.94	4.03	0.75	0.86
6	E	1183	1183	0.98	1.56	0.75	0.86
6	E	1183	1183	0.98	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.754
H3	0.000	1.040	-0.987
H4	0.901	-0.520	-0.987
H5	-0.901	-0.520	-0.987

	C1	F2	H3	H4	H5
C1		1.3913	1.0973	1.0973	1.0973
F2	1.3913		2.0277	2.0277	2.0277
H3	1.0973	2.0277		1.8018	1.8018
H4	1.0973	2.0277	1.8018		1.8018
H5	1.0973	2.0277	1.8018	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.557	F2	C1	H4	108.557
F2	C1	H5	108.557	H3	C1	H4	110.369
H3	C1	H5	110.369	H4	C1	H5	110.369

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

using model chemistry: wB97X-D/daug-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	1.128
2	F	-0.656
3	H	-0.157
4	H	-0.157
5	H	-0.157

	x	y	z	Total
	0.000	0.000	-1.883	1.883
CHELPG
AIM
ESP

	x	y	z
x	2.495	0.000	0.000
y	0.000	2.496	-0.000
z	0.000	-0.000	2.701

<r²>	21.287
(<r²>)^1/2	4.614

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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