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	hartrees
Energy at 0K	-204.148297
Energy at 298.15K
HF Energy	-204.148297
Nuclear repulsion energy	123.342471

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.125	0.001
N2	-0.110	1.409	0.018
N3	-1.038	-0.819	0.029
N4	1.242	-0.468	-0.054
H5	-1.078	1.746	-0.088
H6	-1.995	-0.506	0.122
H7	-0.884	-1.726	-0.395
H8	2.006	0.196	-0.094
H9	1.398	-1.313	0.486

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2878	1.3920	1.3920	1.9394	2.0803	2.0825	2.0259	2.0747
N2	1.2878		2.4146	2.3147	1.0303	2.6895	3.2559	2.4418	3.1471
N3	1.3920	2.4146		2.3083	2.5682	1.0107	1.0128	3.2117	2.5280
N4	1.3920	2.3147	2.3083		3.2068	3.2414	2.4933	1.0136	1.0143
H5	1.9394	1.0303	2.5682	3.2068		2.4405	3.4906	3.4516	3.9771
H6	2.0803	2.6895	1.0107	3.2414	2.4405		1.7290	4.0678	3.5069
H7	2.0825	3.2559	1.0128	2.4933	3.4906	1.7290		3.4839	2.4814
H8	2.0259	2.4418	3.2117	1.0136	3.4516	4.0678	3.4839		1.7267
H9	2.0747	3.1471	2.5280	1.0143	3.9771	3.5069	2.4814	1.7267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.104	C1	N3	H6	119.101
C1	N3	H7	119.150	C1	N4	H8	113.807
C1	N4	H9	118.282	N2	C1	N3	128.546
N2	C1	N4	119.435	N3	C1	N4	112.019
H6	N3	H7	117.392	H8	N4	H9	116.738

Number	Element	Mulliken
1	C	0.719
2	N	-0.653
3	N	-0.794
4	N	-0.771
5	H	0.235
6	H	0.313
7	H	0.317
8	H	0.328
9	H	0.305

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3PW91/3-21G*

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
	-1.240	-2.902	0.116	3.158
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	73.013
(<r²>)^1/2	8.545

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)