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	hartrees
Energy at 0K	-132.501670
Energy at 298.15K	-132.505620
HF Energy	-132.501670
Nuclear repulsion energy	64.169871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2809	23.34
2	A'	3207	2744	16.33
3	A'	3189	2728	27.90
4	A'	1668	1427	8.77
5	A'	1599	1368	3.57
6	A'	1534	1313	3.44
7	A'	1349	1154	3.11
8	A'	1164	996	12.77
9	A'	966	827	2.37
10	A'	473	405	20.82
11	A"	3246	2777	28.91
12	A"	1612	1380	9.21
13	A"	1157	990	1.06
14	A"	789	675	9.68
15	A"	179	153	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.489	0.000
C2	-0.846	-0.760	0.000
N3	1.254	0.483	0.000
H4	-0.504	1.451	0.000
H5	-0.225	-1.645	0.000
H6	-1.485	-0.779	0.876
H7	-1.485	-0.779	-0.876

	C1	C2	N3	H4	H5	H6	H7
C1		1.5078	1.2536	1.0864	2.1450	2.1403	2.1403
C2	1.5078		2.4396	2.2366	1.0815	1.0847	1.0847
N3	1.2536	2.4396		2.0068	2.5905	3.1403	3.1403
H4	1.0864	2.2366	2.0068		3.1081	2.5890	2.5890
H5	2.1450	1.0815	2.5905	3.1081		1.7624	1.7624
H6	2.1403	1.0847	3.1403	2.5890	1.7624		1.7521
H7	2.1403	1.0847	3.1403	2.5890	1.7624	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.796	C1	C2	H6	110.223
C1	C2	H7	110.223	C2	C1	N3	123.864
C2	C1	H4	118.213	N3	C1	H4	117.923
H5	C2	H6	108.896	H5	C2	H7	108.896
H6	C2	H7	107.735

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)

using model chemistry: ROHF/6-311G*

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	-0.046
2	C	-0.658
3	N	-0.217
4	H	0.221
5	H	0.242
6	H	0.229
7	H	0.229

	x	y	z	Total
	-2.720	-0.300	0.000	2.736
CHELPG
AIM
ESP

<r²>	46.332
(<r²>)^1/2	6.807

All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)