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	hartrees
Energy at 0K	-262.112118
Energy at 298.15K
HF Energy	-262.112118
Nuclear repulsion energy	163.588668

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	3268	3160	0.36	95.02	0.12	0.21
2	A₁	1453	1404	11.66	20.15	0.31	0.47
3	A₁	1344	1300	4.94	14.55	0.13	0.24
4	A₁	1054	1019	4.03	4.38	0.50	0.66
5	A₁	1037	1003	12.80	5.73	0.21	0.34
6	A₁	901	871	27.57	6.81	0.14	0.25
7	A₂	907	877	0.00	1.23	0.75	0.86
8	A₂	659	637	0.00	0.13	0.75	0.86
9	B₁	862	833	38.67	0.20	0.75	0.86
10	B₁	651	630	1.28	0.48	0.75	0.86
11	B₂	3255	3147	0.13	57.27	0.75	0.86
12	B₂	1585	1532	0.05	0.04	0.75	0.86
13	B₂	1199	1160	5.82	0.70	0.75	0.86
14	B₂	974	942	20.77	5.12	0.75	0.86
15	B₂	851	823	3.74	0.35	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.132	0.354
N3	-1.132	0.354
C4	0.711	-0.879
C5	-0.711	-0.879
H6	1.406	-1.704
H7	-1.406	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3692	1.3692	2.1263	2.1263	3.1587	3.1587
N2	1.3692		2.2631	1.3026	2.2173	2.0758	3.2670
N3	1.3692	2.2631		2.2173	1.3026	3.2670	2.0758
C4	2.1263	1.3026	2.2173		1.4226	1.0783	2.2723
C5	2.1263	2.2173	1.3026	1.4226		2.2723	1.0783
H6	3.1587	2.0758	3.2670	1.0783	2.2723		2.8122
H7	3.1587	3.2670	2.0758	2.2723	1.0783	2.8122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.444	O1	N3	C5	105.444
N2	O1	N3	111.470	N2	C4	C5	108.821
N2	C4	H6	121.060	N3	C5	C4	108.821
N3	C5	H7	121.060	C4	C5	H7	130.118
C5	C4	H6	130.118

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/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	-0.120
2	N	-0.073
3	N	-0.073
4	C	-0.006
5	C	-0.006
6	H	0.138
7	H	0.138

	x	y	z	Total
	0.000	0.000	-3.440	3.440
CHELPG
AIM
ESP

<r²>	72.346
(<r²>)^1/2	8.506

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)