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	hartrees
Energy at 0K	-262.146020
Energy at 298.15K
HF Energy	-262.146020
Nuclear repulsion energy	163.823598

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	3269	3162	0.46	106.64	0.08	0.16
2	A₁	1452	1405	13.27	21.00	0.22	0.36
3	A₁	1345	1301	4.11	24.23	0.04	0.08
4	A₁	1055	1021	1.77	3.51	0.26	0.41
5	A₁	1034	1001	16.14	7.65	0.11	0.20
6	A₁	896	867	24.44	6.79	0.10	0.18
7	A₂	923	893	0.00	0.05	0.75	0.86
8	A₂	661	640	0.00	0.10	0.75	0.86
9	B₁	868	840	39.06	0.06	0.75	0.86
10	B₁	652	631	1.88	0.29	0.75	0.86
11	B₂	3256	3150	0.23	57.35	0.75	0.86
12	B₂	1585	1533	0.01	0.07	0.75	0.86
13	B₂	1204	1165	4.21	0.60	0.75	0.86
14	B₂	972	940	21.26	2.57	0.75	0.86
15	B₂	848	821	3.08	0.41	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	-1.702
H7	-1.402	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3688	1.3688	2.1254	2.1254	3.1558	3.1558
N2	1.3688		2.2586	1.2996	2.2123	2.0718	3.2597
N3	1.3688	2.2586		2.2123	1.2996	3.2597	2.0718
C4	2.1254	1.2996	2.2123		1.4193	1.0761	2.2666
C5	2.1254	2.2123	1.2996	1.4193		2.2666	1.0761
H6	3.1558	2.0718	3.2597	1.0761	2.2666		2.8039
H7	3.1558	3.2597	2.0718	2.2666	1.0761	2.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.568	O1	N3	C5	105.568
N2	O1	N3	111.185	N2	C4	C5	108.839
N2	C4	H6	121.119	N3	C5	C4	108.839
N3	C5	H7	121.119	C4	C5	H7	130.042
C5	C4	H6	130.042

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/aug-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	-0.138
2	N	-0.345
3	N	-0.345
4	C	-0.117
5	C	-0.117
6	H	0.531
7	H	0.531

	x	y	z	Total
	0.000	0.000	-3.411	3.411
CHELPG
AIM
ESP

<r²>	72.336
(<r²>)^1/2	8.505

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)