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	hartrees
Energy at 0K	-48.202092
Energy at 298.15K
HF Energy	-48.202092
Nuclear repulsion energy	84.072481

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	3258	3158	0.16	106.25	0.11	0.20
2	A₁	1431	1388	12.94	22.23	0.31	0.47
3	A₁	1326	1285	3.48	17.74	0.09	0.16
4	A₁	1038	1006	2.95	4.34	0.43	0.60
5	A₁	1023	991	19.05	8.17	0.20	0.34
6	A₁	888	861	23.93	7.14	0.13	0.23
7	A₂	877	850	0.00	1.89	0.75	0.86
8	A₂	641	621	0.00	0.07	0.75	0.86
9	B₁	848	822	46.52	0.25	0.75	0.86
10	B₁	626	607	0.97	0.40	0.75	0.86
11	B₂	3245	3146	0.11	63.66	0.75	0.86
12	B₂	1561	1513	0.00	0.08	0.75	0.86
13	B₂	1190	1153	5.62	1.04	0.75	0.86
14	B₂	952	923	20.44	5.06	0.75	0.86
15	B₂	874	847	3.05	0.53	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.136
N2	1.145	0.356
N3	-1.145	0.356
C4	0.718	-0.886
C5	-0.718	-0.886
H6	1.416	-1.716
H7	-1.416	-1.716

	O1	N2	N3	C4	C5	H6	H7
O1		1.3854	1.3854	2.1462	2.1462	3.1838	3.1838
N2	1.3854		2.2896	1.3134	2.2391	2.0890	3.2935
N3	1.3854	2.2896		2.2391	1.3134	3.2935	2.0890
C4	2.1462	1.3134	2.2391		1.4363	1.0836	2.2895
C5	2.1462	2.2391	1.3134	1.4363		2.2895	1.0836
H6	3.1838	2.0890	3.2935	1.0836	2.2895		2.8317
H7	3.1838	3.2935	2.0890	2.2895	1.0836	2.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.322	O1	N3	C5	105.322
N2	O1	N3	111.443	N2	C4	C5	108.956
N2	C4	H6	120.966	N3	C5	C4	108.956
N3	C5	H7	120.966	C4	C5	H7	130.078
C5	C4	H6	130.078

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/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	-0.132
2	N	0.068
3	N	0.068
4	C	-0.224
5	C	-0.224
6	H	0.222
7	H	0.222

	x	y	z	Total
	0.000	0.000	-3.499	3.499
CHELPG
AIM
ESP

<r²>	59.795
(<r²>)^1/2	7.733

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)