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	hartrees
Energy at 0K	-48.099959
Energy at 298.15K
HF Energy	-48.099959
Nuclear repulsion energy	82.804268

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	3303	3303	0.05	89.07	0.10	0.19
2	A₁	1418	1418	18.24	26.79	0.35	0.52
3	A₁	1319	1319	3.42	20.12	0.09	0.16
4	A₁	1060	1060	0.86	4.88	0.22	0.36
5	A₁	989	989	10.30	8.08	0.35	0.52
6	A₁	873	873	26.08	11.43	0.15	0.26
7	A₂	904	904	0.00	2.62	0.75	0.86
8	A₂	643	643	0.00	0.01	0.75	0.86
9	B₁	871	871	61.85	0.08	0.75	0.86
10	B₁	607	607	0.94	0.44	0.75	0.86
11	B₂	3286	3286	0.00	52.11	0.75	0.86
12	B₂	1552	1552	1.58	0.20	0.75	0.86
13	B₂	1207	1207	11.98	1.17	0.75	0.86
14	B₂	962	962	12.19	6.23	0.75	0.86
15	B₂	835	835	0.01	0.97	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.162
N2	1.169	0.353
N3	-1.169	0.353
C4	0.723	-0.898
C5	-0.723	-0.898
H6	1.408	-1.730
H7	-1.408	-1.730

	O1	N2	N3	C4	C5	H6	H7
O1		1.4215	1.4215	2.1832	2.1832	3.2168	3.2168
N2	1.4215		2.3384	1.3289	2.2683	2.0973	3.3143
N3	1.4215	2.3384		2.2683	1.3289	3.3143	2.0973
C4	2.1832	1.3289	2.2683		1.4452	1.0781	2.2875
C5	2.1832	2.2683	1.3289	1.4452		2.2875	1.0781
H6	3.2168	2.0973	3.3143	1.0781	2.2875		2.8165
H7	3.2168	3.3143	2.0973	2.2875	1.0781	2.8165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.029	O1	N3	C5	105.029
N2	O1	N3	110.668	N2	C4	C5	109.637
N2	C4	H6	120.872	N3	C5	C4	109.637
N3	C5	H7	120.872	C4	C5	H7	129.491
C5	C4	H6	129.491

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/CEP-121G

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	-0.176
2	N	0.092
3	N	0.092
4	C	-0.233
5	C	-0.233
6	H	0.229
7	H	0.229

	x	y	z	Total
	0.000	0.000	-4.253	4.253
CHELPG
AIM
ESP

<r²>	61.429
(<r²>)^1/2	7.838

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)