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	hartrees
Energy at 0K	-261.955635
Energy at 298.15K
HF Energy	-261.955635
Nuclear repulsion energy	164.626250

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	3331	3181	0.42	90.74	0.10	0.18
2	A₁	1506	1438	10.25	17.76	0.35	0.52
3	A₁	1381	1319	3.93	13.03	0.16	0.27
4	A₁	1084	1035	3.81	5.32	0.58	0.73
5	A₁	1074	1026	22.69	7.88	0.17	0.29
6	A₁	938	896	18.69	4.69	0.12	0.22
7	A₂	909	868	0.00	2.26	0.75	0.86
8	A₂	665	635	0.00	0.29	0.75	0.86
9	B₁	868	829	34.93	1.04	0.75	0.86
10	B₁	664	634	0.87	0.65	0.75	0.86
11	B₂	3317	3167	0.01	56.60	0.75	0.86
12	B₂	1633	1559	0.09	0.11	0.75	0.86
13	B₂	1219	1164	4.48	0.69	0.75	0.86
14	B₂	977	933	9.64	4.95	0.75	0.86
15	B₂	953	910	15.80	0.27	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.121	0.357
N3	-1.121	0.357
C4	0.707	-0.876
C5	-0.707	-0.876
H6	1.405	-1.698
H7	-1.405	-1.698

	O1	N2	N3	C4	C5	H6	H7
O1		1.3529	1.3529	2.1120	2.1120	3.1434	3.1434
N2	1.3529		2.2430	1.3012	2.2057	2.0747	3.2570
N3	1.3529	2.2430		2.2057	1.3012	3.2570	2.0747
C4	2.1120	1.3012	2.2057		1.4142	1.0783	2.2666
C5	2.1120	2.2057	1.3012	1.4142		2.2666	1.0783
H6	3.1434	2.0747	3.2570	1.0783	2.2666		2.8105
H7	3.1434	3.2570	2.0747	2.2666	1.0783	2.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.439	O1	N3	C5	105.439
N2	O1	N3	111.984	N2	C4	C5	108.569
N2	C4	H6	121.080	N3	C5	C4	108.569
N3	C5	H7	121.080	C4	C5	H7	130.351
C5	C4	H6	130.351

All results from a given calculation for C₂H₂N₂O (Furazan)

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

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	-0.203
2	N	-0.095
3	N	-0.095
4	C	-0.015
5	C	-0.015
6	H	0.212
7	H	0.212

	x	y	z	Total
	0.000	0.000	-3.309	3.309
CHELPG
AIM
ESP

<r²>	71.354
(<r²>)^1/2	8.447

All results from a given calculation for C2H2N2O (Furazan)

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

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)