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	hartrees
Energy at 0K	-261.868164
Energy at 298.15K
HF Energy	-261.868164
Nuclear repulsion energy	162.609910

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	3195	3195	0.44	116.10	0.08	0.15
2	A₁	1405	1405	14.68	15.17	0.29	0.45
3	A₁	1300	1300	2.81	26.01	0.03	0.06
4	A₁	1034	1034	2.54	5.21	0.29	0.45
5	A₁	1002	1002	12.47	8.97	0.09	0.16
6	A₁	867	867	18.33	7.22	0.10	0.18
7	A₂	877	877	0.00	0.06	0.75	0.86
8	A₂	641	641	0.00	0.11	0.75	0.86
9	B₁	828	828	41.49	0.01	0.75	0.86
10	B₁	639	639	1.51	0.23	0.75	0.86
11	B₂	3181	3181	0.24	62.67	0.75	0.86
12	B₂	1518	1518	0.01	0.02	0.75	0.86
13	B₂	1150	1150	4.70	0.59	0.75	0.86
14	B₂	936	936	18.44	2.22	0.75	0.86
15	B₂	764	764	6.52	0.20	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.133
N2	1.140	0.356
N3	-1.140	0.356
C4	0.710	-0.885
C5	-0.710	-0.885
H6	1.410	-1.714
H7	-1.410	-1.714

	O1	N2	N3	C4	C5	H6	H7
O1		1.3800	1.3800	2.1388	2.1388	3.1769	3.1769
N2	1.3800		2.2804	1.3126	2.2273	2.0872	3.2840
N3	1.3800	2.2804		2.2273	1.3126	3.2840	2.0872
C4	2.1388	1.3126	2.2273		1.4198	1.0852	2.2760
C5	2.1388	2.2273	1.3126	1.4198		2.2760	1.0852
H6	3.1769	2.0872	3.2840	1.0852	2.2760		2.8190
H7	3.1769	3.2840	2.0872	2.2760	1.0852	2.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.153	O1	N3	C5	105.153
N2	O1	N3	111.425	N2	C4	C5	109.135
N2	C4	H6	120.725	N3	C5	C4	109.135
N3	C5	H7	120.725	C4	C5	H7	130.141
C5	C4	H6	130.141

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBE/daug-cc-pVTZ

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	-0.343
2	N	-0.695
3	N	-0.695
4	C	0.042
5	C	0.042
6	H	0.824
7	H	0.824

	x	y	z	Total
	0.000	0.000	-3.229	3.229
CHELPG
AIM
ESP

<r²>	73.122
(<r²>)^1/2	8.551

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)