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	hartrees
Energy at 0K	-94.028462
Energy at 298.15K	-94.031480
HF Energy	-94.028462
Nuclear repulsion energy	33.364747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3337	0.38
2	A'	3349	3009	46.15
3	A'	3251	2921	42.49
4	A'	1900	1707	39.64
5	A'	1628	1463	10.99
6	A'	1498	1346	50.50
7	A'	1162	1044	40.81
8	A"	1273	1144	62.17
9	A"	1223	1099	10.74

Atom	x (Å)	y (Å)
C1	0.055	0.577
N2	0.055	-0.674
H3	-0.836	1.194
H4	0.997	1.104
H5	-0.881	-1.042

	C1	N2	H3	H4	H5
C1		1.2505	1.0840	1.0795	1.8704
N2	1.2505		2.0691	2.0121	1.0062
H3	1.0840	2.0691		1.8354	2.2365
H4	1.0795	2.0121	1.8354		2.8523
H5	1.8704	1.0062	2.2365	2.8523

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H5	111.501		N2	C1	H3	124.684
N2	C1	H4	119.255		H3	C1	H4	116.061

All results from a given calculation for CH₂NH (Methanimine)

using model chemistry: HF/6-31G*

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	Total
	-1.556	1.617	2.244
CHELPG	-1.530	1.572	2.194
AIM	-0.016	-1.569	1.569
ESP	-1.546	1.602	2.226

Number	Element	Mulliken
1	C	-0.105
2	N	-0.559
3	H	0.154
4	H	0.176
5	H	0.333

	x	y	z
x	2.387	0.275	-0.000
y	0.275	3.655	0.000
z	-0.000	0.000	1.121

<r²>	19.229
(<r²>)^1/2	4.385

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CH₂NH (Methanimine)