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	hartrees
Energy at 0K	-261.967315
Energy at 298.15K
HF Energy	-261.967315
Nuclear repulsion energy	164.590622

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	3323	3178	1.08	103.47	0.10	0.19
2	A₁	1501	1436	12.38	22.01	0.25	0.40
3	A₁	1375	1316	3.54	19.71	0.06	0.11
4	A₁	1079	1032	8.44	3.36	0.67	0.80
5	A₁	1072	1025	20.89	10.58	0.09	0.17
6	A₁	933	893	20.56	3.88	0.12	0.22
7	A₂	909	870	0.00	0.35	0.75	0.86
8	A₂	659	630	0.00	0.18	0.75	0.86
9	B₁	866	829	44.27	0.01	0.75	0.86
10	B₁	660	631	1.10	0.49	0.75	0.86
11	B₂	3309	3165	0.35	60.07	0.75	0.86
12	B₂	1627	1556	0.00	0.14	0.75	0.86
13	B₂	1212	1160	4.60	0.65	0.75	0.86
14	B₂	973	931	10.52	3.97	0.75	0.86
15	B₂	950	909	12.68	0.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.115
N2	1.121	0.357
N3	-1.121	0.357
C4	0.708	-0.877
C5	-0.708	-0.877
H6	1.406	-1.698
H7	-1.406	-1.698

	O1	N2	N3	C4	C5	H6	H7
O1		1.3530	1.3530	2.1136	2.1136	3.1444	3.1444
N2	1.3530		2.2419	1.3013	2.2061	2.0745	3.2572
N3	1.3530	2.2419		2.2061	1.3013	3.2572	2.0745
C4	2.1136	1.3013	2.2061		1.4155	1.0778	2.2678
C5	2.1136	2.2061	1.3013	1.4155		2.2678	1.0778
H6	3.1444	2.0745	3.2572	1.0778	2.2678		2.8126
H7	3.1444	3.2572	2.0745	2.2678	1.0778	2.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.539	O1	N3	C5	105.539
N2	O1	N3	111.893	N2	C4	C5	108.515
N2	C4	H6	121.085	N3	C5	C4	108.515
N3	C5	H7	121.085	C4	C5	H7	130.401
C5	C4	H6	130.401

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/6-31+G**

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	0.183
2	N	-0.198
3	N	-0.198
4	C	-0.084
5	C	-0.084
6	H	0.191
7	H	0.191

	x	y	z	Total
	0.000	0.000	-3.455	3.455
CHELPG
AIM
ESP

<r²>	71.779
(<r²>)^1/2	8.472

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)