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	hartrees
Energy at 0K	-261.785377
Energy at 298.15K
HF Energy	-261.785377
Nuclear repulsion energy	164.373948

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	3318	3166	0.89	90.97	0.09	0.17
2	A₁	1497	1428	10.69	17.88	0.36	0.53
3	A₁	1374	1311	3.95	13.38	0.16	0.27
4	A₁	1080	1031	10.38	5.36	0.74	0.85
5	A₁	1075	1026	14.16	7.77	0.11	0.20
6	A₁	942	899	19.99	4.89	0.12	0.21
7	A₂	911	869	0.00	2.13	0.75	0.86
8	A₂	667	636	0.00	0.31	0.75	0.86
9	B₁	867	828	36.39	1.00	0.75	0.86
10	B₁	668	638	0.95	0.66	0.75	0.86
11	B₂	3304	3153	0.10	56.20	0.75	0.86
12	B₂	1621	1547	0.10	0.09	0.75	0.86
13	B₂	1212	1157	4.79	0.70	0.75	0.86
14	B₂	980	935	14.03	5.15	0.75	0.86
15	B₂	948	905	12.18	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.116
N2	1.123	0.358
N3	-1.123	0.358
C4	0.708	-0.878
C5	-0.708	-0.878
H6	1.407	-1.702
H7	-1.407	-1.702

	O1	N2	N3	C4	C5	H6	H7
O1		1.3541	1.3541	2.1158	2.1158	3.1490	3.1490
N2	1.3541		2.2451	1.3039	2.2093	2.0794	3.2621
N3	1.3541	2.2451		2.2093	1.3039	3.2621	2.0794
C4	2.1158	1.3039	2.2093		1.4167	1.0799	2.2699
C5	2.1158	2.2093	1.3039	1.4167		2.2699	1.0799
H6	3.1490	2.0794	3.2621	1.0799	2.2699		2.8139
H7	3.1490	3.2621	2.0794	2.2699	1.0799	2.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.485	O1	N3	C5	105.485
N2	O1	N3	111.990	N2	C4	C5	108.520
N2	C4	H6	121.170	N3	C5	C4	108.520
N3	C5	H7	121.170	C4	C5	H7	130.310
C5	C4	H6	130.310

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/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	-0.196
2	N	-0.106
3	N	-0.106
4	C	0.027
5	C	0.027
6	H	0.177
7	H	0.177

	x	y	z	Total
	0.000	0.000	-3.314	3.314
CHELPG
AIM
ESP

<r²>	71.570
(<r²>)^1/2	8.460

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)