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	hartrees
Energy at 0K	-258.437842
Energy at 298.15K
HF Energy	-258.437842
Nuclear repulsion energy	158.298130

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	3561	3145	42.79	48.75	0.12	0.22
2	A₁	1476	1304	29.21	12.84	0.68	0.81
3	A₁	1357	1199	0.00	10.81	0.09	0.16
4	A₁	1126	995	0.40	8.25	0.21	0.34
5	A₁	1091	964	4.29	8.71	0.42	0.59
6	A₁	941	831	2.21	1.30	0.16	0.27
7	A₂	923	815	0.00	1.78	0.75	0.86
8	A₂	650	574	0.00	0.40	0.75	0.86
9	B₁	864	763	21.88	1.21	0.75	0.86
10	B₁	599	529	1.16	0.25	0.75	0.86
11	B₂	3540	3126	16.69	37.00	0.75	0.86
12	B₂	1601	1414	14.60	0.00	0.75	0.86
13	B₂	1235	1091	3.64	0.70	0.75	0.86
14	B₂	1063	938	0.99	0.01	0.75	0.86
15	B₂	968	854	10.25	5.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
N2	1.179	0.367
N3	-1.179	0.367
C4	0.713	-0.911
C5	-0.713	-0.911
H6	1.401	-1.762
H7	-1.401	-1.762

	O1	N2	N3	C4	C5	H6	H7
O1		1.4246	1.4246	2.1961	2.1961	3.2459	3.2459
N2	1.4246		2.3585	1.3603	2.2834	2.1403	3.3450
N3	1.4246	2.3585		2.2834	1.3603	3.3450	2.1403
C4	2.1961	1.3603	2.2834		1.4261	1.0941	2.2787
C5	2.1961	2.2834	1.3603	1.4261		2.2787	1.0941
H6	3.2459	2.1403	3.3450	1.0941	2.2787		2.8018
H7	3.2459	3.3450	2.1403	2.2787	1.0941	2.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.083	O1	N3	C5	104.083
N2	O1	N3	111.748	N2	C4	C5	110.043
N2	C4	H6	121.006	N3	C5	C4	110.043
N3	C5	H7	121.006	C4	C5	H7	128.951
C5	C4	H6	128.951

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/STO-3G

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	0.011
2	N	-0.092
3	N	-0.092
4	C	-0.038
5	C	-0.038
6	H	0.124
7	H	0.124

	x	y	z	Total
	0.000	0.000	-2.518	2.518
CHELPG
AIM
ESP

<r²>	74.651
(<r²>)^1/2	8.640

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)