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	hartrees
Energy at 0K	-139.701936
Energy at 298.15K	-139.704959
HF Energy	-139.701936
Nuclear repulsion energy	37.306442

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	3039	2895	28.10	143.08	0.03	0.07
2	A₁	1488	1417	5.96	3.85	0.65	0.79
3	A₁	1099	1047	104.03	4.22	0.64	0.78
4	E	3136	2987	40.67	63.35	0.75	0.86
4	E	3136	2987	40.72	63.34	0.75	0.86
5	E	1475	1405	3.19	13.82	0.75	0.86
5	E	1475	1405	3.22	13.83	0.75	0.86
6	E	1192	1136	1.28	4.62	0.75	0.86
6	E	1192	1136	1.28	4.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.628
F2	0.000	0.000	0.750
H3	0.000	1.038	-0.995
H4	0.899	-0.519	-0.995
H5	-0.899	-0.519	-0.995

	C1	F2	H3	H4	H5
C1		1.3778	1.1013	1.1013	1.1013
F2	1.3778		2.0309	2.0309	2.0309
H3	1.1013	2.0309		1.7980	1.7980
H4	1.1013	2.0309	1.7980		1.7980
H5	1.1013	2.0309	1.7980	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.504	F2	C1	H4	109.504
F2	C1	H5	109.504	H3	C1	H4	109.438
H3	C1	H5	109.438	H4	C1	H5	109.438

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

using model chemistry: wB97X-D/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	0.140
2	F	-0.260
3	H	0.040
4	H	0.040
5	H	0.040

	x	y	z	Total
	0.000	0.000	-1.770	1.770
CHELPG
AIM
ESP

	x	y	z
x	1.903	0.000	0.000
y	0.000	1.904	-0.001
z	0.000	-0.001	1.939

<r²>	20.987
(<r²>)^1/2	4.581

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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