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	hartrees
Energy at 0K	-31.612270
Energy at 298.15K	-31.615266
HF Energy	-31.612270
Nuclear repulsion energy	22.252401

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	3007	2930	30.53	143.95	0.04	0.07
2	A₁	1478	1440	2.09	5.58	0.75	0.86
3	A₁	972	947	82.60	8.67	0.46	0.63
4	E	3126	3046	48.90	56.58	0.75	0.86
4	E	3126	3046	48.92	56.58	0.75	0.86
5	E	1494	1456	5.73	15.65	0.75	0.86
5	E	1494	1456	5.73	15.65	0.75	0.86
6	E	1144	1115	0.09	11.75	0.75	0.86
6	E	1144	1115	0.09	11.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
F2	0.000	0.000	0.782
H3	0.000	1.041	-1.008
H4	0.902	-0.521	-1.008
H5	-0.902	-0.521	-1.008

	C1	F2	H3	H4	H5
C1		1.4518	1.0949	1.0949	1.0949
F2	1.4518		2.0709	2.0709	2.0709
H3	1.0949	2.0709		1.8035	1.8035
H4	1.0949	2.0709	1.8035		1.8035
H5	1.0949	2.0709	1.8035	1.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.002	F2	C1	H4	108.002
F2	C1	H5	108.002	H3	C1	H4	110.900
H3	C1	H5	110.900	H4	C1	H5	110.900

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

using model chemistry: B3LYP/CEP-121G

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	-0.186
2	F	-0.294
3	H	0.160
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-2.505	2.505
CHELPG
AIM
ESP

<r²>	19.915
(<r²>)^1/2	4.463

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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