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	hartrees
Energy at 0K	-261.904102
Energy at 298.15K
HF Energy	-261.624280
Nuclear repulsion energy	163.297874

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	3307	3156	1.13	103.02	0.10	0.18
2	A₁	1440	1375	19.98	18.21	0.39	0.56
3	A₁	1340	1279	1.94	21.48	0.04	0.07
4	A₁	1072	1023	0.59	4.25	0.24	0.39
5	A₁	1025	978	13.89	6.15	0.27	0.42
6	A₁	886	846	25.92	8.60	0.13	0.23
7	A₂	838	799	0.00	1.31	0.75	0.86
8	A₂	629	600	0.00	0.00	0.75	0.86
9	B₁	849	810	43.46	0.09	0.75	0.86
10	B₁	638	609	1.27	0.26	0.75	0.86
11	B₂	3293	3143	0.53	54.88	0.75	0.86
12	B₂	1562	1491	0.14	0.02	0.75	0.86
13	B₂	1209	1154	6.15	0.55	0.75	0.86
14	B₂	964	920	17.56	4.46	0.75	0.86
15	B₂	828	790	2.73	0.65	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.129
N2	1.136	0.353
N3	-1.136	0.353
C4	0.708	-0.881
C5	-0.708	-0.881
H6	1.401	-1.704
H7	-1.401	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3752	1.3752	2.1308	2.1308	3.1600	3.1600
N2	1.3752		2.2712	1.3063	2.2184	2.0740	3.2655
N3	1.3752	2.2712		2.2184	1.3063	3.2655	2.0740
C4	2.1308	1.3063	2.2184		1.4156	1.0756	2.2632
C5	2.1308	2.2184	1.3063	1.4156		2.2632	1.0756
H6	3.1600	2.0740	3.2655	1.0756	2.2632		2.8011
H7	3.1600	3.2655	2.0740	2.2632	1.0756	2.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.216	O1	N3	C5	105.216
N2	O1	N3	111.334	N2	C4	C5	109.117
N2	C4	H6	120.787	N3	C5	C4	109.117
N3	C5	H7	120.787	C4	C5	H7	130.096
C5	C4	H6	130.096

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/TZVP

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	-0.015
2	N	-0.027
3	N	-0.027
4	C	-0.121
5	C	-0.121
6	H	0.155
7	H	0.155

	x	y	z	Total
	0.000	0.000	-3.507	3.507
CHELPG
AIM
ESP

<r²>	72.763
(<r²>)^1/2	8.530

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)