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	hartrees
Energy at 0K	-261.859936
Energy at 298.15K
HF Energy	-261.579128
Nuclear repulsion energy	162.605036

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	3305	3180	0.92	110.14	0.08	0.15
2	A₁	1444	1390	20.30	15.80	0.35	0.51
3	A₁	1330	1280	1.64	28.04	0.02	0.04
4	A₁	1063	1023	1.25	4.94	0.24	0.39
5	A₁	1021	982	14.06	8.48	0.11	0.20
6	A₁	886	852	20.40	7.89	0.10	0.18
7	A₂	884	851	0.00	0.03	0.75	0.86
8	A₂	650	625	0.00	0.13	0.75	0.86
9	B₁	850	818	41.87	0.05	0.75	0.86
10	B₁	646	622	1.66	0.21	0.75	0.86
11	B₂	3290	3166	0.48	57.89	0.75	0.86
12	B₂	1552	1493	0.04	0.01	0.75	0.86
13	B₂	1186	1142	4.89	0.51	0.75	0.86
14	B₂	960	924	19.86	2.64	0.75	0.86
15	B₂	838	806	2.47	0.46	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.132
N2	1.139	0.358
N3	-1.139	0.358
C4	0.711	-0.886
C5	-0.711	-0.886
H6	1.412	-1.714
H7	-1.412	-1.714

	O1	N2	N3	C4	C5	H6	H7
O1		1.3766	1.3766	2.1395	2.1395	3.1762	3.1762
N2	1.3766		2.2773	1.3154	2.2293	2.0893	3.2857
N3	1.3766	2.2773		2.2293	1.3154	3.2857	2.0893
C4	2.1395	1.3154	2.2293		1.4225	1.0842	2.2787
C5	2.1395	2.2293	1.3154	1.4225		2.2787	1.0842
H6	3.1762	2.0893	3.2857	1.0842	2.2787		2.8239
H7	3.1762	3.2857	2.0893	2.2787	1.0842	2.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.239	O1	N3	C5	105.239
N2	O1	N3	111.604	N2	C4	C5	108.959
N2	C4	H6	120.780	N3	C5	C4	108.959
N3	C5	H7	120.780	C4	C5	H7	130.261
C5	C4	H6	130.261

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)