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	hartrees
Energy at 0K	-261.874272
Energy at 298.15K
HF Energy	-261.598802
Nuclear repulsion energy	163.323827

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	3303	3303	0.06	91.87	0.12	0.21
2	A₁	1446	1446	18.74	16.59	0.43	0.60
3	A₁	1341	1341	2.28	16.17	0.09	0.17
4	A₁	1069	1069	1.35	4.83	0.36	0.53
5	A₁	1033	1033	12.71	5.97	0.27	0.42
6	A₁	899	899	23.30	7.51	0.14	0.24
7	A₂	882	882	0.00	1.22	0.75	0.86
8	A₂	653	653	0.00	0.13	0.75	0.86
9	B₁	853	853	42.22	0.23	0.75	0.86
10	B₁	652	652	1.02	0.42	0.75	0.86
11	B₂	3289	3289	0.04	55.61	0.75	0.86
12	B₂	1564	1564	0.18	0.00	0.75	0.86
13	B₂	1203	1203	5.88	0.52	0.75	0.86
14	B₂	972	972	20.00	4.92	0.75	0.86
15	B₂	853	853	3.01	0.41	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.134	0.356
N3	-1.134	0.356
C4	0.709	-0.882
C5	-0.709	-0.882
H6	1.408	-1.703
H7	-1.408	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3704	1.3704	2.1299	2.1299	3.1603	3.1603
N2	1.3704		2.2674	1.3090	2.2205	2.0776	3.2712
N3	1.3704	2.2674		2.2205	1.3090	3.2712	2.0776
C4	2.1299	1.3090	2.2205		1.4188	1.0780	2.2708
C5	2.1299	2.2205	1.3090	1.4188		2.2708	1.0780
H6	3.1603	2.0776	3.2712	1.0780	2.2708		2.8156
H7	3.1603	3.2712	2.0776	2.2708	1.0780	2.8156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.268	O1	N3	C5	105.268
N2	O1	N3	111.638	N2	C4	C5	108.913
N2	C4	H6	120.705	N3	C5	C4	108.913
N3	C5	H7	120.705	C4	C5	H7	130.382
C5	C4	H6	130.382

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/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	-0.113
2	N	-0.072
3	N	-0.072
4	C	-0.121
5	C	-0.121
6	H	0.250
7	H	0.250

	x	y	z	Total
	0.000	0.000	-3.431	3.431
CHELPG
AIM
ESP

<r²>	72.564
(<r²>)^1/2	8.518

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)