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	hartrees
Energy at 0K	-261.946606
Energy at 298.15K
HF Energy	-261.946606
Nuclear repulsion energy	163.903393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3168	0.32
2	A₁	1483	1419	10.97
3	A₁	1364	1305	3.83
4	A₁	1076	1029	1.68
5	A₁	1060	1014	20.10
6	A₁	929	888	20.39
7	A₂	901	862	0.00
8	A₂	661	633	0.00
9	B₁	860	823	36.65
10	B₁	660	632	0.90
11	B₂	3297	3155	0.01
12	B₂	1607	1537	0.11
13	B₂	1210	1158	4.87
14	B₂	972	930	17.44
15	B₂	918	878	8.39

Atom	y (Å)	z (Å)
O1	0.000	1.120
N2	1.127	0.358
N3	-1.127	0.358
C4	0.709	-0.880
C5	-0.709	-0.880
H6	1.408	-1.704
H7	-1.408	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3607	1.3607	2.1214	2.1214	3.1555	3.1555
N2	1.3607		2.2548	1.3062	2.2146	2.0812	3.2680
N3	1.3607	2.2548		2.2146	1.3062	3.2680	2.0812
C4	2.1214	1.3062	2.2146		1.4185	1.0808	2.2720
C5	2.1214	2.2146	1.3062	1.4185		2.2720	1.0808
H6	3.1555	2.0812	3.2680	1.0808	2.2720		2.8155
H7	3.1555	3.2680	2.0812	2.2720	1.0808	2.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.379	O1	N3	C5	105.379
N2	O1	N3	111.899	N2	C4	C5	108.672
N2	C4	H6	121.066	N3	C5	C4	108.672
N3	C5	H7	121.066	C4	C5	H7	130.262
C5	C4	H6	130.262

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/6-31G*

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	-0.194
2	N	-0.102
3	N	-0.102
4	C	-0.019
5	C	-0.019
6	H	0.218
7	H	0.218

	x	y	z	Total
	0.000	0.000	-3.334	3.334
CHELPG
AIM
ESP

<r²>	71.837
(<r²>)^1/2	8.476

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)