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	hartrees
Energy at 0K	-260.573155
Energy at 298.15K
HF Energy	-260.573155
Nuclear repulsion energy	167.017749

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	3439	3114	0.00	81.65	0.10	0.17
2	A₁	1652	1496	6.99	26.06	0.16	0.28
3	A₁	1479	1339	6.95	12.51	0.25	0.40
4	A₁	1167	1057	42.94	6.55	0.30	0.46
5	A₁	1113	1008	0.15	2.11	0.14	0.25
6	A₁	1010	915	31.80	3.85	0.09	0.17
7	A₂	1034	936	0.00	2.08	0.75	0.86
8	A₂	717	649	0.00	0.13	0.75	0.86
9	B₁	979	886	28.93	0.21	0.75	0.86
10	B₁	702	636	1.71	0.96	0.75	0.86
11	B₂	3425	3101	0.34	53.07	0.75	0.86
12	B₂	1804	1634	0.20	0.78	0.75	0.86
13	B₂	1339	1212	2.21	1.16	0.75	0.86
14	B₂	1140	1033	0.35	0.54	0.75	0.86
15	B₂	1052	953	33.10	4.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.098
N2	1.097	0.351
N3	-1.097	0.351
C4	0.714	-0.863
C5	-0.714	-0.863
H6	1.408	-1.675
H7	-1.408	-1.675

	O1	N2	N3	C4	C5	H6	H7
O1		1.3274	1.3274	2.0866	2.0866	3.1103	3.1103
N2	1.3274		2.1947	1.2727	2.1805	2.0500	3.2224
N3	1.3274	2.1947		2.1805	1.2727	3.2224	2.0500
C4	2.0866	1.2727	2.1805		1.4284	1.0687	2.2728
C5	2.0866	2.1805	1.2727	1.4284		2.2728	1.0687
H6	3.1103	2.0500	3.2224	1.0687	2.2728		2.8167
H7	3.1103	3.2224	2.0500	2.2728	1.0687	2.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.721	O1	N3	C5	106.721
N2	O1	N3	111.521	N2	C4	C5	107.519
N2	C4	H6	121.976	N3	C5	C4	107.519
N3	C5	H7	121.976	C4	C5	H7	130.505
C5	C4	H6	130.505

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/6-31G(2df,p)

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	-0.328
2	N	0.053
3	N	0.053
4	C	-0.089
5	C	-0.089
6	H	0.200
7	H	0.200

	x	y	z	Total
	0.000	0.000	-3.638	3.638
CHELPG
AIM
ESP

<r²>	70.046
(<r²>)^1/2	8.369

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)