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	hartrees
Energy at 0K	-261.995651
Energy at 298.15K
HF Energy	-261.995651
Nuclear repulsion energy	162.865091

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	3221	3177	0.00	111.23	0.09	0.17
2	A₁	1407	1388	14.30	15.05	0.33	0.50
3	A₁	1306	1288	2.60	22.59	0.04	0.08
4	A₁	1040	1025	1.64	5.46	0.30	0.46
5	A₁	1005	991	10.73	5.57	0.19	0.32
6	A₁	866	854	21.70	8.11	0.12	0.22
7	A₂	880	868	0.00	0.65	0.75	0.86
8	A₂	645	636	0.00	0.06	0.75	0.86
9	B₁	833	822	39.02	0.03	0.75	0.86
10	B₁	640	631	1.65	0.24	0.75	0.86
11	B₂	3207	3163	0.03	61.69	0.75	0.86
12	B₂	1524	1503	0.04	0.04	0.75	0.86
13	B₂	1166	1151	4.50	0.65	0.75	0.86
14	B₂	952	939	19.82	3.82	0.75	0.86
15	B₂	745	735	5.51	0.38	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.131
N2	1.138	0.355
N3	-1.138	0.355
C4	0.710	-0.883
C5	-0.710	-0.883
H6	1.405	-1.711
H7	-1.405	-1.711

	O1	N2	N3	C4	C5	H6	H7
O1		1.3778	1.3778	2.1357	2.1357	3.1704	3.1704
N2	1.3778		2.2767	1.3101	2.2248	2.0831	3.2767
N3	1.3778	2.2767		2.2248	1.3101	3.2767	2.0831
C4	2.1357	1.3101	2.2248		1.4202	1.0809	2.2713
C5	2.1357	2.2248	1.3101	1.4202		2.2713	1.0809
H6	3.1704	2.0831	3.2767	1.0809	2.2713		2.8100
H7	3.1704	3.2767	2.0831	2.2713	1.0809	2.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.204	O1	N3	C5	105.204
N2	O1	N3	111.429	N2	C4	C5	109.082
N2	C4	H6	120.910	N3	C5	C4	109.082
N3	C5	H7	120.910	C4	C5	H7	130.009
C5	C4	H6	130.009

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/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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Number	Element	Mulliken
1	O	0.008
2	N	-0.092
3	N	-0.092
4	C	-0.022
5	C	-0.022
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.000	0.000	-3.236	3.236
CHELPG
AIM
ESP

<r²>	72.746
(<r²>)^1/2	8.529

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)