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	hartrees
Energy at 0K	-261.988476
Energy at 298.15K
HF Energy	-261.644089
Nuclear repulsion energy	163.722559

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	0.67	103.65	0.09	0.16
2	A₁	1441	1441	18.83	15.25	0.37	0.55
3	A₁	1339	1339	1.71	22.38	0.04	0.07
4	A₁	1068	1068	0.71	4.74	0.25	0.40
5	A₁	1033	1033	14.98	6.70	0.20	0.34
6	A₁	899	899	20.66	7.34	0.12	0.21
7	A₂	915	915	0.00	0.57	0.75	0.86
8	A₂	660	660	0.00	0.05	0.75	0.86
9	B₁	868	868	40.09	0.00	0.75	0.86
10	B₁	656	656	1.95	0.23	0.75	0.86
11	B₂	3287	3287	0.35	54.53	0.75	0.86
12	B₂	1560	1560	0.08	0.01	0.75	0.86
13	B₂	1204	1204	4.70	0.48	0.75	0.86
14	B₂	969	969	20.54	3.86	0.75	0.86
15	B₂	856	856	3.04	0.52	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.130	0.354
N3	-1.130	0.354
C4	0.707	-0.880
C5	-0.707	-0.880
H6	1.401	-1.700
H7	-1.401	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3681	1.3681	2.1270	2.1270	3.1541	3.1541
N2	1.3681		2.2602	1.3054	2.2136	2.0727	3.2600
N3	1.3681	2.2602		2.2136	1.3054	3.2600	2.0727
C4	2.1270	1.3054	2.2136		1.4140	1.0741	2.2616
C5	2.1270	2.2136	1.3054	1.4140		2.2616	1.0741
H6	3.1541	2.0727	3.2600	1.0741	2.2616		2.8014
H7	3.1541	3.2600	2.0727	2.2616	1.0741	2.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.392	O1	N3	C5	105.392
N2	O1	N3	111.388	N2	C4	C5	108.914
N2	C4	H6	120.856	N3	C5	C4	108.914
N3	C5	H7	120.856	C4	C5	H7	130.231
C5	C4	H6	130.231

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)