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	hartrees
Energy at 0K	-48.193619
Energy at 298.15K
HF Energy	-48.193619
Nuclear repulsion energy	84.387956

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	3309	3309	0.63	95.08	0.15	0.27
2	A₁	1480	1480	10.71	19.34	0.29	0.45
3	A₁	1363	1363	2.95	15.09	0.18	0.31
4	A₁	1065	1065	1.20	5.39	0.15	0.27
5	A₁	1064	1064	32.21	9.76	0.27	0.43
6	A₁	918	918	23.23	4.01	0.27	0.43
7	A₂	904	904	0.00	0.12	0.75	0.86
8	A₂	649	649	0.00	0.37	0.75	0.86
9	B₁	867	867	52.45	0.83	0.75	0.86
10	B₁	640	640	0.45	1.09	0.75	0.86
11	B₂	3291	3291	0.25	56.40	0.75	0.86
12	B₂	1595	1595	0.12	0.47	0.75	0.86
13	B₂	1198	1198	5.15	0.63	0.75	0.86
14	B₂	979	979	0.66	1.69	0.75	0.86
15	B₂	948	948	22.32	5.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.126
N2	1.134	0.361
N3	-1.134	0.361
C4	0.723	-0.887
C5	-0.723	-0.887
H6	1.432	-1.710
H7	-1.432	-1.710

	O1	N2	N3	C4	C5	H6	H7
O1		1.3676	1.3676	2.1393	2.1393	3.1770	3.1770
N2	1.3676		2.2679	1.3147	2.2378	2.0928	3.2976
N3	1.3676	2.2679		2.2378	1.3147	3.2976	2.0928
C4	2.1393	1.3147	2.2378		1.4459	1.0859	2.3064
C5	2.1393	2.2378	1.3147	1.4459		2.3064	1.0859
H6	3.1770	2.0928	3.2976	1.0859	2.3064		2.8635
H7	3.1770	3.2976	2.0928	2.3064	1.0859	2.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.776	O1	N3	C5	105.776
N2	O1	N3	112.015	N2	C4	C5	108.216
N2	C4	H6	121.035	N3	C5	C4	108.216
N3	C5	H7	121.035	C4	C5	H7	130.749
C5	C4	H6	130.749

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/CEP-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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Number	Element	Mulliken
1	O	-0.068
2	N	0.128
3	N	0.128
4	C	-0.395
5	C	-0.395
6	H	0.301
7	H	0.301

	x	y	z	Total
	0.000	0.000	-3.594	3.594
CHELPG
AIM
ESP

<r²>	59.374
(<r²>)^1/2	7.705

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)