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	hartrees
Energy at 0K	-261.838294
Energy at 298.15K
HF Energy	-261.838294
Nuclear repulsion energy	160.120428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3348	3207	4.20
2	A₁	1439	1378	14.88
3	A₁	1330	1274	6.15
4	A₁	1079	1033	0.21
5	A₁	977	935	2.53
6	A₁	828	793	21.49
7	A₂	943	903	0.00
8	A₂	655	628	0.00
9	B₁	884	847	54.04
10	B₁	615	589	1.11
11	B₂	3333	3192	0.40
12	B₂	1567	1501	3.63
13	B₂	1218	1167	10.64
14	B₂	970	929	13.23
15	B₂	672	644	0.89

Atom	y (Å)	z (Å)
O1	0.000	1.162
N2	1.170	0.346
N3	-1.170	0.346
C4	0.714	-0.890
C5	-0.714	-0.890
H6	1.389	-1.730
H7	-1.389	-1.730

	O1	N2	N3	C4	C5	H6	H7
O1		1.4262	1.4262	2.1730	2.1730	3.2078	3.2078
N2	1.4262		2.3402	1.3182	2.2541	2.0877	3.2952
N3	1.4262	2.3402		2.2541	1.3182	3.2952	2.0877
C4	2.1730	1.3182	2.2541		1.4287	1.0767	2.2644
C5	2.1730	2.2541	1.3182	1.4287		2.2644	1.0767
H6	3.2078	2.0877	3.2952	1.0767	2.2644		2.7774
H7	3.2078	3.2952	2.0877	2.2644	1.0767	2.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.645	O1	N3	C5	104.645
N2	O1	N3	110.257	N2	C4	C5	110.227
N2	C4	H6	120.995	N3	C5	C4	110.227
N3	C5	H7	120.995	C4	C5	H7	128.778
C5	C4	H6	128.778

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	O	-0.259
2	N	-0.087
3	N	-0.087
4	C	-0.025
5	C	-0.025
6	H	0.241
7	H	0.241

	x	y	z	Total
	0.000	0.000	-4.118	4.118
CHELPG
AIM
ESP

<r²>	74.801
(<r²>)^1/2	8.649

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)