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	hartrees
Energy at 0K	-139.802534
Energy at 298.15K	-139.805551
HF Energy	-139.802534
Nuclear repulsion energy	37.187964

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	3033	2922	29.70	147.17	0.04	0.07
2	A₁	1495	1440	3.37	4.01	0.72	0.84
3	A₁	1043	1004	110.62	5.34	0.58	0.73
4	E	3114	3000	37.52	55.11	0.75	0.86
4	E	3114	3000	37.52	55.11	0.75	0.86
5	E	1490	1436	3.54	12.64	0.75	0.86
5	E	1490	1436	3.54	12.64	0.75	0.86
6	E	1192	1149	0.51	7.34	0.75	0.86
6	E	1192	1149	0.51	7.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.755
H3	0.000	1.032	-0.990
H4	0.894	-0.516	-0.990
H5	-0.894	-0.516	-0.990

	C1	F2	H3	H4	H5
C1		1.3922	1.0911	1.0911	1.0911
F2	1.3922		2.0279	2.0279	2.0279
H3	1.0911	2.0279		1.7881	1.7881
H4	1.0911	2.0279	1.7881		1.7881
H5	1.0911	2.0279	1.7881	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.890	F2	C1	H4	108.890
F2	C1	H5	108.890	H3	C1	H4	110.046
H3	C1	H5	110.046	H4	C1	H5	110.046

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.070
2	F	-0.272
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-2.022	2.022
CHELPG
AIM
ESP

<r²>	21.301
(<r²>)^1/2	4.615

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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