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	hartrees
Energy at 0K	-262.146460
Energy at 298.15K
HF Energy	-262.146460
Nuclear repulsion energy	163.824503

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	3267	3267	0.45	106.43	0.08	0.16
2	A₁	1452	1452	13.35	21.14	0.22	0.36
3	A₁	1345	1345	4.10	24.34	0.04	0.08
4	A₁	1055	1055	1.78	3.57	0.26	0.41
5	A₁	1034	1034	16.15	7.72	0.11	0.19
6	A₁	896	896	24.32	6.78	0.10	0.18
7	A₂	922	922	0.00	0.08	0.75	0.86
8	A₂	662	662	0.00	0.09	0.75	0.86
9	B₁	868	868	38.87	0.06	0.75	0.86
10	B₁	652	652	1.88	0.29	0.75	0.86
11	B₂	3254	3254	0.22	57.32	0.75	0.86
12	B₂	1584	1584	0.01	0.06	0.75	0.86
13	B₂	1204	1204	4.20	0.59	0.75	0.86
14	B₂	972	972	21.29	2.52	0.75	0.86
15	B₂	848	848	3.06	0.39	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.129	0.352
N3	-1.129	0.352
C4	0.710	-0.878
C5	-0.710	-0.878
H6	1.402	-1.701
H7	-1.402	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3687	1.3687	2.1254	2.1254	3.1557	3.1557
N2	1.3687		2.2585	1.2996	2.2124	2.0718	3.2598
N3	1.3687	2.2585		2.2124	1.2996	3.2598	2.0718
C4	2.1254	1.2996	2.2124		1.4193	1.0762	2.2668
C5	2.1254	2.2124	1.2996	1.4193		2.2668	1.0762
H6	3.1557	2.0718	3.2598	1.0762	2.2668		2.8044
H7	3.1557	3.2598	2.0718	2.2668	1.0762	2.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.568	O1	N3	C5	105.568
N2	O1	N3	111.189	N2	C4	C5	108.838
N2	C4	H6	121.105	N3	C5	C4	108.838
N3	C5	H7	121.105	C4	C5	H7	130.057
C5	C4	H6	130.057

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/daug-cc-pVTZ

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	-0.416
2	N	-0.739
3	N	-0.739
4	C	-0.003
5	C	-0.003
6	H	0.950
7	H	0.950

	x	y	z	Total
	0.000	0.000	-3.407	3.407
CHELPG
AIM
ESP

<r²>	72.333
(<r²>)^1/2	8.505

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)