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	hartrees
Energy at 0K	-261.961171
Energy at 298.15K
HF Energy	-261.636930
Nuclear repulsion energy	163.486042

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	3295	3167	0.81	107.07	0.08	0.15
2	A₁	1438	1382	19.45	15.65	0.34	0.51
3	A₁	1335	1283	1.73	28.06	0.02	0.04
4	A₁	1066	1024	0.76	4.59	0.20	0.33
5	A₁	1025	985	14.55	8.14	0.11	0.20
6	A₁	890	855	20.49	7.88	0.09	0.17
7	A₂	915	879	0.00	0.02	0.75	0.86
8	A₂	657	632	0.00	0.12	0.75	0.86
9	B₁	866	832	40.07	0.06	0.75	0.86
10	B₁	652	626	1.85	0.24	0.75	0.86
11	B₂	3282	3154	0.49	55.80	0.75	0.86
12	B₂	1557	1496	0.05	0.01	0.75	0.86
13	B₂	1200	1153	4.46	0.47	0.75	0.86
14	B₂	966	929	19.99	2.48	0.75	0.86
15	B₂	842	809	2.52	0.45	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.128
N2	1.133	0.354
N3	-1.133	0.354
C4	0.707	-0.881
C5	-0.707	-0.881
H6	1.401	-1.702
H7	-1.401	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3717	1.3717	2.1298	2.1298	3.1578	3.1578
N2	1.3717		2.2653	1.3063	2.2162	2.0738	3.2630
N3	1.3717	2.2653		2.2162	1.3063	3.2630	2.0738
C4	2.1298	1.3063	2.2162		1.4148	1.0748	2.2625
C5	2.1298	2.2162	1.3063	1.4148		2.2625	1.0748
H6	3.1578	2.0738	3.2630	1.0748	2.2625		2.8015
H7	3.1578	3.2630	2.0738	2.2625	1.0748	2.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.338	O1	N3	C5	105.338
N2	O1	N3	111.327	N2	C4	C5	108.998
N2	C4	H6	120.826	N3	C5	C4	108.998
N3	C5	H7	120.826	C4	C5	H7	130.176
C5	C4	H6	130.176

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP/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	-0.109
2	N	-0.355
3	N	-0.355
4	C	-0.164
5	C	-0.164
6	H	0.574
7	H	0.574

	x	y	z	Total
	0.000	0.000	-3.398	3.398
CHELPG
AIM
ESP

<r²>	72.586
(<r²>)^1/2	8.520

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)