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	hartrees
Energy at 0K	-261.615194
Energy at 298.15K
HF Energy	-261.415684
Nuclear repulsion energy	158.366895

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	3343	3343	3.90	96.23	0.10	0.18
2	A₁	1401	1401	24.14	17.14	0.58	0.73
3	A₁	1299	1299	1.31	16.28	0.13	0.23
4	A₁	1078	1078	0.00	5.17	0.27	0.43
5	A₁	941	941	1.12	3.59	0.70	0.82
6	A₁	770	770	15.50	13.98	0.14	0.24
7	A₂	906	906	0.00	2.59	0.75	0.86
8	A₂	642	642	0.00	0.18	0.75	0.86
9	B₁	867	867	50.25	0.81	0.75	0.86
10	B₁	596	596	1.30	0.59	0.75	0.86
11	B₂	3328	3328	0.39	57.29	0.75	0.86
12	B₂	1522	1522	5.35	0.01	0.75	0.86
13	B₂	1213	1213	9.28	0.75	0.75	0.86
14	B₂	958	958	12.78	5.48	0.75	0.86
15	B₂	595	595	0.30	0.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.181
N2	1.189	0.343
N3	-1.189	0.343
C4	0.716	-0.897
C5	-0.716	-0.897
H6	1.386	-1.740
H7	-1.386	-1.740

	O1	N2	N3	C4	C5	H6	H7
O1		1.4551	1.4551	2.1984	2.1984	3.2336	3.2336
N2	1.4551		2.3788	1.3279	2.2733	2.0926	3.3125
N3	1.4551	2.3788		2.2733	1.3279	3.3125	2.0926
C4	2.1984	1.3279	2.2733		1.4312	1.0770	2.2642
C5	2.1984	2.2733	1.3279	1.4312		2.2642	1.0770
H6	3.2336	2.0926	3.3125	1.0770	2.2642		2.7717
H7	3.2336	3.3125	2.0926	2.2642	1.0770	2.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.268	O1	N3	C5	104.268
N2	O1	N3	109.653	N2	C4	C5	110.905
N2	C4	H6	120.604	N3	C5	C4	110.905
N3	C5	H7	120.604	C4	C5	H7	128.490
C5	C4	H6	128.490

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/6-31G

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	-0.252
2	N	-0.083
3	N	-0.083
4	C	-0.013
5	C	-0.013
6	H	0.222
7	H	0.222

	x	y	z	Total
	0.000	0.000	-4.154	4.154
CHELPG
AIM
ESP

<r²>	76.217
(<r²>)^1/2	8.730

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)