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	hartrees
Energy at 0K	-261.953040
Energy at 298.15K
HF Energy	-261.953040
Nuclear repulsion energy	162.489708

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	3219	3219	0.67	99.77	0.12	0.21
2	A₁	1413	1413	13.81	16.07	0.41	0.58
3	A₁	1306	1306	3.06	16.74	0.10	0.19
4	A₁	1041	1041	2.23	5.82	0.38	0.55
5	A₁	1002	1002	8.88	4.78	0.27	0.43
6	A₁	862	862	24.26	8.48	0.14	0.24
7	A₂	856	856	0.00	1.23	0.75	0.86
8	A₂	640	640	0.00	0.15	0.75	0.86
9	B₁	824	824	40.27	0.32	0.75	0.86
10	B₁	637	637	0.82	0.43	0.75	0.86
11	B₂	3204	3204	0.55	62.68	0.75	0.86
12	B₂	1526	1526	0.03	0.00	0.75	0.86
13	B₂	1167	1167	5.43	0.73	0.75	0.86
14	B₂	953	953	19.16	5.01	0.75	0.86
15	B₂	733	733	5.63	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.143	0.356
N3	-1.143	0.356
C4	0.712	-0.884
C5	-0.712	-0.884
H6	1.410	-1.712
H7	-1.410	-1.712

	O1	N2	N3	C4	C5	H6	H7
O1		1.3812	1.3812	2.1380	2.1380	3.1745	3.1745
N2	1.3812		2.2855	1.3131	2.2310	2.0855	3.2856
N3	1.3812	2.2855		2.2310	1.3131	3.2856	2.0855
C4	2.1380	1.3131	2.2310		1.4233	1.0832	2.2776
C5	2.1380	2.2310	1.3131	1.4233		2.2776	1.0832
H6	3.1745	2.0855	3.2856	1.0832	2.2776		2.8203
H7	3.1745	3.2856	2.0855	2.2776	1.0832	2.8203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.007	O1	N3	C5	105.007
N2	O1	N3	111.655	N2	C4	C5	109.166
N2	C4	H6	120.683	N3	C5	C4	109.166
N3	C5	H7	120.683	C4	C5	H7	130.152
C5	C4	H6	130.152

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	O	-0.108
2	N	-0.081
3	N	-0.081
4	C	-0.092
5	C	-0.092
6	H	0.226
7	H	0.226

	x	y	z	Total
	0.000	0.000	-3.339	3.339
CHELPG
AIM
ESP

<r²>	72.943
(<r²>)^1/2	8.541

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)