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	hartrees
Energy at 0K	-139.769677
Energy at 298.15K	-139.772702
HF Energy	-139.769677
Nuclear repulsion energy	37.439027

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	3044	3044	33.94	169.84	0.02	0.04
2	A₁	1492	1492	0.70	0.60	0.12	0.21
3	A₁	1077	1077	114.16	5.34	0.40	0.57
4	E	3133	3133	29.19	43.96	0.75	0.86
4	E	3133	3133	29.17	43.98	0.75	0.86
5	E	1500	1500	6.04	4.00	0.75	0.86
5	E	1500	1500	6.07	4.03	0.75	0.86
6	E	1204	1204	1.09	1.47	0.75	0.86
6	E	1204	1204	1.09	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
F2	0.000	0.000	0.748
H3	0.000	1.031	-0.984
H4	0.893	-0.515	-0.984
H5	-0.893	-0.515	-0.984

	C1	F2	H3	H4	H5
C1		1.3790	1.0897	1.0897	1.0897
F2	1.3790		2.0161	2.0161	2.0161
H3	1.0897	2.0161		1.7851	1.7851
H4	1.0897	2.0161	1.7851		1.7851
H5	1.0897	2.0161	1.7851	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.943	F2	C1	H4	108.943
F2	C1	H5	108.943	H3	C1	H4	109.994
H3	C1	H5	109.994	H4	C1	H5	109.994

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.156
2	F	-0.511
3	H	0.118
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-1.806	1.806
CHELPG
AIM
ESP

	x	y	z
x	2.470	0.000	0.000
y	0.000	2.470	-0.000
z	0.000	-0.000	2.657

<r²>	21.057
(<r²>)^1/2	4.589

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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