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	hartrees
Energy at 0K	-261.815183
Energy at 298.15K
HF Energy	-261.543751
Nuclear repulsion energy	162.952307

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	3330	3330	0.69	91.92	0.10	0.18
2	A₁	1463	1463	16.53	15.67	0.49	0.65
3	A₁	1349	1349	2.06	14.82	0.12	0.21
4	A₁	1082	1082	0.39	5.72	0.38	0.56
5	A₁	1030	1030	13.82	5.89	0.28	0.43
6	A₁	903	903	19.52	7.59	0.12	0.21
7	A₂	892	892	0.00	2.16	0.75	0.86
8	A₂	653	653	0.00	0.29	0.75	0.86
9	B₁	861	861	33.94	1.11	0.75	0.86
10	B₁	650	650	1.10	0.55	0.75	0.86
11	B₂	3317	3317	0.06	56.52	0.75	0.86
12	B₂	1578	1578	0.35	0.00	0.75	0.86
13	B₂	1213	1213	5.18	0.57	0.75	0.86
14	B₂	968	968	19.66	4.92	0.75	0.86
15	B₂	867	867	3.49	0.42	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.130
N2	1.138	0.356
N3	-1.138	0.356
C4	0.709	-0.884
C5	-0.709	-0.884
H6	1.401	-1.709
H7	-1.401	-1.709

	O1	N2	N3	C4	C5	H6	H7
O1		1.3760	1.3760	2.1344	2.1344	3.1654	3.1654
N2	1.3760		2.2761	1.3122	2.2243	2.0817	3.2728
N3	1.3760	2.2761		2.2243	1.3122	3.2728	2.0817
C4	2.1344	1.3122	2.2243		1.4171	1.0772	2.2653
C5	2.1344	2.2243	1.3122	1.4171		2.2653	1.0772
H6	3.1654	2.0817	3.2728	1.0772	2.2653		2.8022
H7	3.1654	3.2728	2.0817	2.2653	1.0772	2.8022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.096	O1	N3	C5	105.096
N2	O1	N3	111.598	N2	C4	C5	109.105
N2	C4	H6	120.884	N3	C5	C4	109.105
N3	C5	H7	120.884	C4	C5	H7	130.012
C5	C4	H6	130.012

All results from a given calculation for C₂H₂N₂O (Furazan)

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)