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	hartrees
Energy at 0K	-262.126263
Energy at 298.15K
HF Energy	-262.126263
Nuclear repulsion energy	163.343180

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	3271	3271	0.11	98.96	0.12	0.21
2	A₁	1451	1451	13.42	17.75	0.37	0.54
3	A₁	1337	1337	3.52	16.47	0.11	0.20
4	A₁	1062	1062	2.64	5.21	0.38	0.55
5	A₁	1027	1027	15.47	6.25	0.24	0.38
6	A₁	892	892	24.31	6.93	0.14	0.25
7	A₂	902	902	0.00	1.15	0.75	0.86
8	A₂	653	653	0.00	0.13	0.75	0.86
9	B₁	862	862	40.26	0.19	0.75	0.86
10	B₁	648	648	1.15	0.47	0.75	0.86
11	B₂	3257	3257	0.02	60.65	0.75	0.86
12	B₂	1571	1571	0.01	0.03	0.75	0.86
13	B₂	1196	1196	5.79	0.72	0.75	0.86
14	B₂	963	963	19.53	5.17	0.75	0.86
15	B₂	835	835	4.79	0.22	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.135	0.355
N3	-1.135	0.355
C4	0.710	-0.881
C5	-0.710	-0.881
H6	1.407	-1.704
H7	-1.407	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3712	1.3712	2.1281	2.1281	3.1600	3.1600
N2	1.3712		2.2693	1.3073	2.2205	2.0777	3.2714
N3	1.3712	2.2693		2.2205	1.3073	3.2714	2.0777
C4	2.1281	1.3073	2.2205		1.4196	1.0788	2.2712
C5	2.1281	2.2205	1.3073	1.4196		2.2712	1.0788
H6	3.1600	2.0777	3.2714	1.0788	2.2712		2.8137
H7	3.1600	3.2714	2.0777	2.2712	1.0788	2.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.193	O1	N3	C5	105.193
N2	O1	N3	111.686	N2	C4	C5	108.964
N2	C4	H6	120.784	N3	C5	C4	108.964
N3	C5	H7	120.784	C4	C5	H7	130.252
C5	C4	H6	130.252

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/6-311G**

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	-0.117
2	N	-0.093
3	N	-0.093
4	C	0.016
5	C	0.016
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-3.406	3.406
CHELPG
AIM
ESP

<r²>	72.395
(<r²>)^1/2	8.509

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)