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	hartrees
Energy at 0K	-262.003328
Energy at 298.15K
HF Energy	-262.003328
Nuclear repulsion energy	164.846761

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	3317	3317	0.63	85.58	0.11	0.21
2	A₁	1502	1502	10.27	23.27	0.24	0.39
3	A₁	1380	1380	5.22	12.45	0.16	0.28
4	A₁	1088	1088	31.16	6.28	0.45	0.62
5	A₁	1061	1061	0.77	4.65	0.16	0.28
6	A₁	946	946	25.82	3.97	0.14	0.25
7	A₂	919	919	0.00	1.47	0.75	0.86
8	A₂	669	669	0.00	0.10	0.75	0.86
9	B₁	875	875	42.10	0.17	0.75	0.86
10	B₁	669	669	0.80	0.55	0.75	0.86
11	B₂	3304	3304	0.26	51.11	0.75	0.86
12	B₂	1642	1642	0.03	0.16	0.75	0.86
13	B₂	1220	1220	4.23	0.61	0.75	0.86
14	B₂	996	996	0.00	1.64	0.75	0.86
15	B₂	983	983	24.75	4.18	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.117	0.356
N3	-1.117	0.356
C4	0.712	-0.875
C5	-0.712	-0.875
H6	1.413	-1.693
H7	-1.413	-1.693

	O1	N2	N3	C4	C5	H6	H7
O1		1.3491	1.3491	2.1109	2.1109	3.1413	3.1413
N2	1.3491		2.2347	1.2962	2.2050	2.0705	3.2565
N3	1.3491	2.2347		2.2050	1.2962	3.2565	2.0705
C4	2.1109	1.2962	2.2050		1.4238	1.0777	2.2774
C5	2.1109	2.2050	1.2962	1.4238		2.2774	1.0777
H6	3.1413	2.0705	3.2565	1.0777	2.2774		2.8270
H7	3.1413	3.2565	2.0705	2.2774	1.0777	2.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.856	O1	N3	C5	105.856
N2	O1	N3	111.832	N2	C4	C5	108.228
N2	C4	H6	121.155	N3	C5	C4	108.228
N3	C5	H7	121.155	C4	C5	H7	130.617
C5	C4	H6	130.617

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/6-311G*

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	-0.129
2	N	-0.082
3	N	-0.082
4	C	-0.121
5	C	-0.121
6	H	0.267
7	H	0.267

	x	y	z	Total
	0.000	0.000	-3.470	3.470
CHELPG
AIM
ESP

<r²>	71.599
(<r²>)^1/2	8.462

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)