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	hartrees
Energy at 0K	-261.845733
Energy at 298.15K
HF Energy	-261.845733
Nuclear repulsion energy	160.807394

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	3363	3363	4.92	88.55	0.09	0.17
2	A₁	1460	1460	13.91	21.02	0.37	0.54
3	A₁	1349	1349	7.91	14.13	0.21	0.35
4	A₁	1080	1080	0.12	4.08	0.28	0.44
5	A₁	997	997	3.69	4.20	0.56	0.72
6	A₁	857	857	24.83	11.78	0.14	0.25
7	A₂	963	963	0.00	2.68	0.75	0.86
8	A₂	664	664	0.00	0.15	0.75	0.86
9	B₁	897	897	54.70	0.52	0.75	0.86
10	B₁	624	624	1.13	0.81	0.75	0.86
11	B₂	3348	3348	0.53	52.97	0.75	0.86
12	B₂	1598	1598	3.62	0.23	0.75	0.86
13	B₂	1233	1233	10.84	0.83	0.75	0.86
14	B₂	986	986	13.27	6.06	0.75	0.86
15	B₂	749	749	0.23	0.64	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
N2	1.161	0.348
N3	-1.161	0.348
C4	0.715	-0.888
C5	-0.715	-0.888
H6	1.391	-1.724
H7	-1.391	-1.724

	O1	N2	N3	C4	C5	H6	H7
O1		1.4145	1.4145	2.1652	2.1652	3.1981	3.1981
N2	1.4145		2.3226	1.3144	2.2468	2.0848	3.2876
N3	1.4145	2.3226		2.2468	1.3144	3.2876	2.0848
C4	2.1652	1.3144	2.2468		1.4297	1.0752	2.2657
C5	2.1652	2.2468	1.3144	1.4297		2.2657	1.0752
H6	3.1981	2.0848	3.2876	1.0752	2.2657		2.7820
H7	3.1981	3.2876	2.0848	2.2657	1.0752	2.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.960	O1	N3	C5	104.960
N2	O1	N3	110.366	N2	C4	C5	109.857
N2	C4	H6	121.175	N3	C5	C4	109.857
N3	C5	H7	121.175	C4	C5	H7	128.968
C5	C4	H6	128.968

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/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	-0.268
2	N	-0.076
3	N	-0.076
4	C	-0.038
5	C	-0.038
6	H	0.248
7	H	0.248

	x	y	z	Total
	0.000	0.000	-4.205	4.205
CHELPG
AIM
ESP

<r²>	74.368
(<r²>)^1/2	8.624

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)