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	hartrees
Energy at 0K	-261.974477
Energy at 298.15K
HF Energy	-261.974477
Nuclear repulsion energy	165.076064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3313	3173	0.28	87.27	0.10	0.18
2	A₁	1490	1427	10.14	16.73	0.29	0.45
3	A₁	1374	1316	4.72	13.78	0.13	0.22
4	A₁	1084	1038	23.89	6.27	0.40	0.57
5	A₁	1076	1031	1.34	7.21	0.15	0.27
6	A₁	941	901	16.16	3.82	0.10	0.18
7	A₂	925	885	0.00	1.41	0.75	0.86
8	A₂	670	642	0.00	0.32	0.75	0.86
9	B₁	877	840	29.80	0.76	0.75	0.86
10	B₁	672	643	1.58	0.50	0.75	0.86
11	B₂	3298	3158	0.10	55.01	0.75	0.86
12	B₂	1619	1550	0.10	0.09	0.75	0.86
13	B₂	1211	1160	3.99	0.86	0.75	0.86
14	B₂	982	940	6.59	3.84	0.75	0.86
15	B₂	957	917	21.40	0.73	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.111
N2	1.116	0.358
N3	-1.116	0.358
C4	0.706	-0.876
C5	-0.706	-0.876
H6	1.405	-1.694
H7	-1.405	-1.694

	O1	N2	N3	C4	C5	H6	H7
O1		1.3465	1.3465	2.1085	2.1085	3.1373	3.1373
N2	1.3465		2.2318	1.2995	2.2001	2.0717	3.2504
N3	1.3465	2.2318		2.2001	1.2995	3.2504	2.0717
C4	2.1085	1.2995	2.2001		1.4122	1.0763	2.2644
C5	2.1085	2.2001	1.2995	1.4122		2.2644	1.0763
H6	3.1373	2.0717	3.2504	1.0763	2.2644		2.8107
H7	3.1373	3.2504	2.0717	2.2644	1.0763	2.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.648	O1	N3	C5	105.648
N2	O1	N3	111.937	N2	C4	C5	108.383
N2	C4	H6	121.099	N3	C5	C4	108.383
N3	C5	H7	121.099	C4	C5	H7	130.517
C5	C4	H6	130.517

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/6-31G(2df,p)

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	O	-0.168
2	N	-0.047
3	N	-0.047
4	C	-0.036
5	C	-0.036
6	H	0.167
7	H	0.167

	x	y	z	Total
	0.000	0.000	-3.159	3.159
CHELPG
AIM
ESP

<r²>	70.945
(<r²>)^1/2	8.423

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)