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	hartrees
Energy at 0K	-261.808126
Energy at 298.15K
HF Energy	-261.540302
Nuclear repulsion energy	162.920336

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	3328	3157	0.51	91.65	0.10	0.18
2	A₁	1463	1387	16.65	15.70	0.48	0.65
3	A₁	1351	1281	2.23	14.57	0.12	0.21
4	A₁	1084	1028	0.39	5.60	0.38	0.55
5	A₁	1030	977	13.73	5.86	0.28	0.44
6	A₁	902	856	19.81	7.63	0.12	0.22
7	A₂	885	840	0.00	2.18	0.75	0.86
8	A₂	653	619	0.00	0.28	0.75	0.86
9	B₁	858	814	35.08	1.11	0.75	0.86
10	B₁	649	616	1.04	0.56	0.75	0.86
11	B₂	3315	3145	0.04	56.86	0.75	0.86
12	B₂	1578	1497	0.41	0.01	0.75	0.86
13	B₂	1215	1152	5.35	0.55	0.75	0.86
14	B₂	969	920	19.87	4.90	0.75	0.86
15	B₂	866	821	3.58	0.43	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.130
N2	1.138	0.356
N3	-1.138	0.356
C4	0.709	-0.884
C5	-0.709	-0.884
H6	1.403	-1.709
H7	-1.403	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3763	1.3763	2.1346	2.1346	3.1671	3.1671
N2	1.3763		2.2764	1.3122	2.2244	2.0825	3.2750
N3	1.3763	2.2764		2.2244	1.3122	3.2750	2.0825
C4	2.1346	1.3122	2.2244		1.4173	1.0790	2.2676
C5	2.1346	2.2244	1.3122	1.4173		2.2676	1.0790
H6	3.1671	2.0825	3.2750	1.0790	2.2676		2.8065
H7	3.1671	3.2750	2.0825	2.2676	1.0790	2.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.095	O1	N3	C5	105.095
N2	O1	N3	111.588	N2	C4	C5	109.110
N2	C4	H6	120.818	N3	C5	C4	109.110
N3	C5	H7	120.818	C4	C5	H7	130.072
C5	C4	H6	130.072

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/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	-0.200
2	N	-0.094
3	N	-0.094
4	C	-0.012
5	C	-0.012
6	H	0.206
7	H	0.206

	x	y	z	Total
	0.000	0.000	-3.391	3.391
CHELPG
AIM
ESP

<r²>	72.602
(<r²>)^1/2	8.521

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)