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	hartrees
Energy at 0K	-261.907885
Energy at 298.15K
HF Energy	-261.602606
Nuclear repulsion energy	163.389372

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	3300	3300	0.61	93.62	0.12	0.21
2	A₁	1441	1441	18.18	16.73	0.41	0.59
3	A₁	1339	1339	2.39	16.22	0.10	0.18
4	A₁	1066	1066	1.53	5.10	0.37	0.54
5	A₁	1034	1034	12.82	6.12	0.25	0.40
6	A₁	900	900	22.96	7.31	0.14	0.24
7	A₂	895	895	0.00	1.07	0.75	0.86
8	A₂	654	654	0.00	0.14	0.75	0.86
9	B₁	859	859	40.02	0.20	0.75	0.86
10	B₁	653	653	1.23	0.42	0.75	0.86
11	B₂	3286	3286	0.31	55.37	0.75	0.86
12	B₂	1561	1561	0.15	0.00	0.75	0.86
13	B₂	1199	1199	5.85	0.52	0.75	0.86
14	B₂	971	971	19.66	4.98	0.75	0.86
15	B₂	855	855	2.98	0.37	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.133	0.356
N3	-1.133	0.356
C4	0.709	-0.882
C5	-0.709	-0.882
H6	1.406	-1.704
H7	-1.406	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3694	1.3694	2.1293	2.1293	3.1595	3.1595
N2	1.3694		2.2659	1.3090	2.2197	2.0782	3.2695
N3	1.3694	2.2659		2.2197	1.3090	3.2695	2.0782
C4	2.1293	1.3090	2.2197		1.4183	1.0773	2.2689
C5	2.1293	2.2197	1.3090	1.4183		2.2689	1.0773
H6	3.1595	2.0782	3.2695	1.0773	2.2689		2.8114
H7	3.1595	3.2695	2.0782	2.2689	1.0773	2.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.287	O1	N3	C5	105.287
N2	O1	N3	111.647	N2	C4	C5	108.890
N2	C4	H6	120.825	N3	C5	C4	108.890
N3	C5	H7	120.825	C4	C5	H7	130.285
C5	C4	H6	130.285

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)