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	hartrees
Energy at 0K	-261.771670
Energy at 298.15K
HF Energy	-261.771670
Nuclear repulsion energy	162.052916

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	3227	3174	0.21	97.58	0.10	0.18
2	A₁	1424	1400	12.06	14.06	0.45	0.62
3	A₁	1309	1288	2.74	14.39	0.13	0.23
4	A₁	1048	1030	1.54	7.51	0.43	0.60
5	A₁	1008	991	12.28	6.06	0.22	0.37
6	A₁	880	865	17.92	7.17	0.12	0.22
7	A₂	852	838	0.00	2.19	0.75	0.86
8	A₂	637	626	0.00	0.35	0.75	0.86
9	B₁	821	807	35.41	1.41	0.75	0.86
10	B₁	638	627	0.78	0.54	0.75	0.86
11	B₂	3213	3160	0.00	61.98	0.75	0.86
12	B₂	1530	1505	0.12	0.03	0.75	0.86
13	B₂	1161	1142	5.41	0.74	0.75	0.86
14	B₂	937	921	17.46	4.96	0.75	0.86
15	B₂	788	775	8.51	0.14	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.134
N2	1.145	0.359
N3	-1.145	0.359
C4	0.712	-0.888
C5	-0.712	-0.888
H6	1.413	-1.721
H7	-1.413	-1.721

	O1	N2	N3	C4	C5	H6	H7
O1		1.3828	1.3828	2.1432	2.1432	3.1853	3.1853
N2	1.3828		2.2907	1.3200	2.2367	2.0971	3.2971
N3	1.3828	2.2907		2.2367	1.3200	3.2971	2.0971
C4	2.1432	1.3200	2.2367		1.4233	1.0890	2.2821
C5	2.1432	2.2367	1.3200	1.4233		2.2821	1.0890
H6	3.1853	2.0971	3.2971	1.0890	2.2821		2.8257
H7	3.1853	3.2971	2.0971	2.2821	1.0890	2.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.898	O1	N3	C5	104.898
N2	O1	N3	111.842	N2	C4	C5	109.181
N2	C4	H6	120.735	N3	C5	C4	109.181
N3	C5	H7	120.735	C4	C5	H7	130.084
C5	C4	H6	130.084

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBEultrafine/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	-0.169
2	N	-0.105
3	N	-0.105
4	C	-0.003
5	C	-0.003
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.000	0.000	-3.165	3.165
CHELPG
AIM
ESP

<r²>	73.069
(<r²>)^1/2	8.548

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)