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	hartrees
Energy at 0K	-261.748094
Energy at 298.15K
HF Energy	-260.644896
Nuclear repulsion energy	163.287573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3292	3292
2	A₁	1457	1457
3	A₁	1338	1338
4	A₁	1063	1063
5	A₁	1022	1022
6	A₁	889	889
7	A₂	906	906
8	A₂	649	649
9	B₁	869	869
10	B₁	641	641
11	B₂	3279	3279
12	B₂	1567	1567
13	B₂	1203	1203
14	B₂	957	957
15	B₂	875	875

Atom	y (Å)	z (Å)
O1	0.000	1.129
N2	1.134	0.354
N3	-1.134	0.354
C4	0.711	-0.882
C5	-0.711	-0.882
H6	1.404	-1.702
H7	-1.404	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3732	1.3732	2.1322	2.1322	3.1600	3.1600
N2	1.3732		2.2679	1.3060	2.2205	2.0740	3.2665
N3	1.3732	2.2679		2.2205	1.3060	3.2665	2.0740
C4	2.1322	1.3060	2.2205		1.4221	1.0742	2.2688
C5	2.1322	2.2205	1.3060	1.4221		2.2688	1.0742
H6	3.1600	2.0740	3.2665	1.0742	2.2688		2.8083
H7	3.1600	3.2665	2.0740	2.2688	1.0742	2.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.444	O1	N3	C5	105.444
N2	O1	N3	111.326	N2	C4	C5	108.893
N2	C4	H6	120.925	N3	C5	C4	108.893
N3	C5	H7	120.925	C4	C5	H7	130.182
C5	C4	H6	130.182

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)