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	hartrees
Energy at 0K	-262.065900
Energy at 298.15K
HF Energy	-262.065900
Nuclear repulsion energy	163.260906

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	3275	3177	0.72	98.15	0.10	0.19
2	A₁	1462	1418	10.85	17.95	0.35	0.52
3	A₁	1343	1303	4.64	14.14	0.13	0.24
4	A₁	1053	1021	7.12	5.78	0.68	0.81
5	A₁	1038	1007	10.62	6.24	0.14	0.24
6	A₁	904	877	24.35	5.89	0.12	0.21
7	A₂	905	878	0.00	1.76	0.75	0.86
8	A₂	659	639	0.00	0.32	0.75	0.86
9	B₁	856	830	30.81	0.80	0.75	0.86
10	B₁	653	633	1.14	0.44	0.75	0.86
11	B₂	3261	3163	0.15	59.67	0.75	0.86
12	B₂	1586	1538	0.01	0.01	0.75	0.86
13	B₂	1184	1148	5.06	0.80	0.75	0.86
14	B₂	969	940	21.66	5.18	0.75	0.86
15	B₂	864	838	4.23	0.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.133	0.358
N3	-1.133	0.358
C4	0.712	-0.882
C5	-0.712	-0.882
H6	1.415	-1.711
H7	-1.415	-1.711

	O1	N2	N3	C4	C5	H6	H7
O1		1.3677	1.3677	2.1290	2.1290	3.1694	3.1694
N2	1.3677		2.2650	1.3087	2.2226	2.0883	3.2822
N3	1.3677	2.2650		2.2226	1.3087	3.2822	2.0883
C4	2.1290	1.3087	2.2226		1.4249	1.0873	2.2838
C5	2.1290	2.2226	1.3087	1.4249		2.2838	1.0873
H6	3.1694	2.0883	3.2822	1.0873	2.2838		2.8308
H7	3.1694	3.2822	2.0883	2.2838	1.0873	2.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.381	O1	N3	C5	105.381
N2	O1	N3	111.795	N2	C4	C5	108.721
N2	C4	H6	121.003	N3	C5	C4	108.721
N3	C5	H7	121.003	C4	C5	H7	130.276
C5	C4	H6	130.276

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.087
2	N	-0.050
3	N	-0.050
4	C	0.070
5	C	0.070
6	H	0.024
7	H	0.024

	x	y	z	Total
	0.000	0.000	-3.205	3.205
CHELPG
AIM
ESP

<r²>	72.389
(<r²>)^1/2	8.508

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)