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	hartrees
Energy at 0K	-261.891820
Energy at 298.15K
HF Energy	-261.891820
Nuclear repulsion energy	162.146232

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	3241	3177	0.08	100.27	0.10	0.18
2	A₁	1424	1396	12.20	14.74	0.47	0.64
3	A₁	1312	1286	2.69	15.25	0.13	0.22
4	A₁	1051	1030	1.07	6.62	0.41	0.58
5	A₁	1004	984	10.39	4.93	0.27	0.43
6	A₁	871	854	20.69	8.28	0.12	0.22
7	A₂	859	842	0.00	2.12	0.75	0.86
8	A₂	639	626	0.00	0.32	0.75	0.86
9	B₁	827	811	33.89	1.26	0.75	0.86
10	B₁	635	623	0.84	0.57	0.75	0.86
11	B₂	3227	3164	0.42	64.24	0.75	0.86
12	B₂	1534	1504	0.13	0.03	0.75	0.86
13	B₂	1174	1151	4.86	0.73	0.75	0.86
14	B₂	949	930	18.73	4.96	0.75	0.86
15	B₂	761	746	6.58	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.134
N2	1.145	0.358
N3	-1.145	0.358
C4	0.712	-0.887
C5	-0.712	-0.887
H6	1.409	-1.718
H7	-1.409	-1.718

	O1	N2	N3	C4	C5	H6	H7
O1		1.3836	1.3836	2.1422	2.1422	3.1809	3.1809
N2	1.3836		2.2910	1.3177	2.2357	2.0925	3.2913
N3	1.3836	2.2910		2.2357	1.3177	3.2913	2.0925
C4	2.1422	1.3177	2.2357		1.4238	1.0848	2.2778
C5	2.1422	2.2357	1.3177	1.4238		2.2778	1.0848
H6	3.1809	2.0925	3.2913	1.0848	2.2778		2.8172
H7	3.1809	3.2913	2.0925	2.2778	1.0848	2.8172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.908	O1	N3	C5	104.908
N2	O1	N3	111.766	N2	C4	C5	109.209
N2	C4	H6	120.834	N3	C5	C4	109.209
N3	C5	H7	120.834	C4	C5	H7	129.956
C5	C4	H6	129.956

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/6-31G*

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	-0.182
2	N	-0.107
3	N	-0.107
4	C	0.008
5	C	0.008
6	H	0.190
7	H	0.190

	x	y	z	Total
	0.000	0.000	-3.258	3.258
CHELPG
AIM
ESP

<r²>	72.943
(<r²>)^1/2	8.541

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)