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	hartrees
Energy at 0K	-205.342226
Energy at 298.15K
HF Energy	-205.342226
Nuclear repulsion energy	124.195002

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.126	0.000
N2	-0.224	1.380	0.009
N3	-0.967	-0.896	0.079
N4	1.276	-0.378	-0.085
H5	-1.217	1.591	-0.038
H6	-1.920	-0.590	-0.048
H7	-0.745	-1.706	-0.483
H8	1.956	0.361	0.016
H9	1.453	-1.155	0.536

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2712	1.3958	1.3924	1.8929	2.0313	2.0280	1.9896	2.0241
N2	1.2712		2.3954	2.3133	1.0166	2.6001	3.1679	2.4066	3.0854
N3	1.3958	2.3954		2.3078	2.5017	1.0085	1.0104	3.1828	2.4771
N4	1.3924	2.3133	2.3078		3.1774	3.2029	2.4496	1.0101	1.0106
H5	1.8929	1.0166	2.5017	3.1774		2.2908	3.3595	3.4038	3.8733
H6	2.0313	2.6001	1.0085	3.2029	2.2908		1.6779	3.9915	3.4698
H7	2.0280	3.1679	1.0104	2.4496	3.3595	1.6779		3.4371	2.4843
H8	1.9896	2.4066	3.1828	1.0101	3.4038	3.9915	3.4371		1.6802
H9	2.0241	3.0854	2.4771	1.0106	3.8733	3.4698	2.4843	1.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.172	C1	N3	H6	114.355
C1	N3	H7	113.918	C1	N4	H8	110.806
C1	N4	H9	113.821	N2	C1	N3	127.772
N2	C1	N4	120.498	N3	C1	N4	111.729
H6	N3	H7	112.426	H8	N4	H9	112.508

Number	Element	Mulliken
1	C	0.396
2	N	-0.464
3	N	-0.524
4	N	-0.517
5	H	0.166
6	H	0.228
7	H	0.238
8	H	0.246
9	H	0.232

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/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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	x	y	z	Total
	-0.961	-2.529	-0.032	2.705
CHELPG
AIM
ESP

<r²>	72.546
(<r²>)^1/2	8.517

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)