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	hartrees
Energy at 0K	-47.093435
Energy at 298.15K
HF Energy	-47.093435
Nuclear repulsion energy	85.980317

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	3456	3122	0.42	88.96	0.11	0.20
2	A₁	1634	1476	9.18	33.60	0.14	0.24
3	A₁	1466	1324	4.57	15.11	0.20	0.33
4	A₁	1159	1047	54.54	7.99	0.35	0.52
5	A₁	1105	998	0.33	2.33	0.11	0.20
6	A₁	995	898	35.55	4.26	0.14	0.25
7	A₂	1017	919	0.00	2.97	0.75	0.86
8	A₂	704	636	0.00	0.01	0.75	0.86
9	B₁	963	870	44.21	0.00	0.75	0.86
10	B₁	678	613	1.29	0.93	0.75	0.86
11	B₂	3443	3111	0.57	54.68	0.75	0.86
12	B₂	1783	1611	0.16	1.29	0.75	0.86
13	B₂	1330	1201	3.22	1.43	0.75	0.86
14	B₂	1143	1033	0.41	0.60	0.75	0.86
15	B₂	1042	942	28.64	5.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.107
N2	1.109	0.352
N3	-1.109	0.352
C4	0.720	-0.868
C5	-0.720	-0.868
H6	1.415	-1.683
H7	-1.415	-1.683

	O1	N2	N3	C4	C5	H6	H7
O1		1.3417	1.3417	2.1022	2.1022	3.1287	3.1287
N2	1.3417		2.2177	1.2802	2.1983	2.0581	3.2420
N3	1.3417	2.2177		2.1983	1.2802	3.2420	2.0581
C4	2.1022	1.2802	2.1983		1.4400	1.0713	2.2852
C5	2.1022	2.1983	1.2802	1.4400		2.2852	1.0713
H6	3.1287	2.0581	3.2420	1.0713	2.2852		2.8295
H7	3.1287	3.2420	2.0581	2.2852	1.0713	2.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.581	O1	N3	C5	106.581
N2	O1	N3	111.472	N2	C4	C5	107.683
N2	C4	H6	121.888	N3	C5	C4	107.683
N3	C5	H7	121.888	C4	C5	H7	130.429
C5	C4	H6	130.429

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/CEP-121G*

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	-0.182
2	N	0.065
3	N	0.065
4	C	-0.223
5	C	-0.223
6	H	0.249
7	H	0.249

	x	y	z	Total
	0.000	0.000	-3.869	3.869
CHELPG
AIM
ESP

<r²>	58.197
(<r²>)^1/2	7.629

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)