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	hartrees
Energy at 0K	-48.190939
Energy at 298.15K
HF Energy	-48.190939
Nuclear repulsion energy	83.756790

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	3274	3161	0.01	87.77	0.15	0.27
2	A₁	1454	1404	10.90	18.42	0.28	0.43
3	A₁	1337	1291	4.74	15.01	0.19	0.32
4	A₁	1050	1014	2.28	5.50	0.19	0.32
5	A₁	1023	988	21.84	8.93	0.24	0.39
6	A₁	887	856	25.58	5.57	0.23	0.37
7	A₂	884	854	0.00	0.20	0.75	0.86
8	A₂	637	615	0.00	0.41	0.75	0.86
9	B₁	851	822	54.83	0.94	0.75	0.86
10	B₁	623	602	0.45	1.02	0.75	0.86
11	B₂	3254	3142	0.02	52.06	0.75	0.86
12	B₂	1570	1516	0.00	0.45	0.75	0.86
13	B₂	1181	1140	5.67	0.57	0.75	0.86
14	B₂	937	905	17.84	7.33	0.75	0.86
15	B₂	884	854	4.37	0.45	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.137
N2	1.148	0.359
N3	-1.148	0.359
C4	0.725	-0.891
C5	-0.725	-0.891
H6	1.432	-1.719
H7	-1.432	-1.719

	O1	N2	N3	C4	C5	H6	H7
O1		1.3866	1.3866	2.1535	2.1535	3.1947	3.1947
N2	1.3866		2.2955	1.3194	2.2513	2.0972	3.3122
N3	1.3866	2.2955		2.2513	1.3194	3.3122	2.0972
C4	2.1535	1.3194	2.2513		1.4495	1.0888	2.3099
C5	2.1535	2.2513	1.3194	1.4495		2.3099	1.0888
H6	3.1947	2.0972	3.3122	1.0888	2.3099		2.8632
H7	3.1947	3.3122	2.0972	2.3099	1.0888	2.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.437	O1	N3	C5	105.437
N2	O1	N3	111.731	N2	C4	C5	108.697
N2	C4	H6	120.821	N3	C5	C4	108.697
N3	C5	H7	120.821	C4	C5	H7	130.481
C5	C4	H6	130.481

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/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	-0.080
2	N	0.127
3	N	0.127
4	C	-0.397
5	C	-0.397
6	H	0.310
7	H	0.310

	x	y	z	Total
	0.000	0.000	-3.615	3.615
CHELPG
AIM
ESP

<r²>	60.055
(<r²>)^1/2	7.749

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)