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	hartrees
Energy at 0K	-96.342413
Energy at 298.15K	-96.349431
HF Energy	-96.342413
Nuclear repulsion energy	46.979438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2950	90.95
2	A₁	2592	2515	101.22
3	A₁	1310	1271	127.33
4	A₁	1165	1130	80.69
5	A₁	875	849	44.84
6	A₂	283	274	0.00
7	E	3142	3048	15.93
7	E	3142	3048	15.92
8	E	1961	1902	3735.49
8	E	1961	1902	3735.60
9	E	1435	1392	26.61
9	E	1435	1392	26.61
10	E	1253	1215	1.33
10	E	1253	1215	1.33
11	E	1059	1028	567.65
11	E	1059	1028	567.63
12	E	849	824	85.96
12	E	849	824	85.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.799
N2	0.000	0.000	0.708
H3	0.000	-1.047	-1.133
H4	-0.907	0.523	-1.133
H5	0.907	0.523	-1.133
H6	0.000	1.018	1.079
H7	-0.882	-0.509	1.079
H8	0.882	-0.509	1.079

	C1	N2	H3	H4	H5	H6	H7	H8
C1		1.5069	1.0989	1.0989	1.0989	2.1359	2.1359	2.1359
N2	1.5069		2.1178	2.1178	2.1178	1.0837	1.0837	1.0837
H3	1.0989	2.1178		1.8132	1.8132	3.0259	2.4409	2.4409
H4	1.0989	2.1178	1.8132		1.8132	2.4409	2.4409	3.0259
H5	1.0989	2.1178	1.8132	1.8132		2.4409	3.0259	2.4409
H6	2.1359	1.0837	3.0259	2.4409	2.4409		1.7638	1.7638
H7	2.1359	1.0837	2.4409	2.4409	3.0259	1.7638		1.7638
H8	2.1359	1.0837	2.4409	3.0259	2.4409	1.7638	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.000	C1	N2	H7	110.000
C1	N2	H8	110.000	N2	C1	H3	107.699
N2	C1	H4	107.699	N2	C1	H5	107.699
H3	C1	H4	111.184	H3	C1	H5	111.184
H4	C1	H5	111.184	H6	N2	H7	108.937
H6	N2	H8	108.937	H7	N2	H8	108.937

All results from a given calculation for CH₃NH₃ (methyl ammonium radical)

using model chemistry: B3LYPultrafine/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.036
2	N	0.209
3	H	0.024
4	H	0.024
5	H	0.024
6	H	-0.105
7	H	-0.105
8	H	-0.105

	x	y	z	Total
	0.000	0.000	-1.159	1.159
CHELPG
AIM
ESP

<r²>	31.955
(<r²>)^1/2	5.653

All results from a given calculation for CH3NH3 (methyl ammonium radical)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NH₃ (methyl ammonium radical)