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	hartrees
Energy at 0K	-261.774666
Energy at 298.15K
HF Energy	-261.774666
Nuclear repulsion energy	162.065561

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	3223	3178	0.52	98.47	0.10	0.18
2	A₁	1422	1403	12.00	14.13	0.45	0.62
3	A₁	1307	1289	2.72	14.59	0.13	0.23
4	A₁	1045	1031	1.68	7.75	0.45	0.62
5	A₁	1008	994	12.28	6.09	0.22	0.35
6	A₁	880	868	17.87	7.11	0.12	0.22
7	A₂	857	845	0.00	2.22	0.75	0.86
8	A₂	637	628	0.00	0.37	0.75	0.86
9	B₁	822	811	35.03	1.48	0.75	0.86
10	B₁	638	629	0.86	0.54	0.75	0.86
11	B₂	3208	3164	0.03	61.98	0.75	0.86
12	B₂	1528	1507	0.10	0.02	0.75	0.86
13	B₂	1157	1141	5.54	0.76	0.75	0.86
14	B₂	936	923	17.42	4.99	0.75	0.86
15	B₂	788	777	8.44	0.13	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.134
N2	1.145	0.359
N3	-1.145	0.359
C4	0.712	-0.888
C5	-0.712	-0.888
H6	1.412	-1.721
H7	-1.412	-1.721

	O1	N2	N3	C4	C5	H6	H7
O1		1.3826	1.3826	2.1432	2.1432	3.1849	3.1849
N2	1.3826		2.2904	1.3202	2.2366	2.0973	3.2962
N3	1.3826	2.2904		2.2366	1.3202	3.2962	2.0973
C4	2.1432	1.3202	2.2366		1.4232	1.0883	2.2809
C5	2.1432	2.2366	1.3202	1.4232		2.2809	1.0883
H6	3.1849	2.0973	3.2962	1.0883	2.2809		2.8232
H7	3.1849	3.2962	2.0973	2.2809	1.0883	2.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.905	O1	N3	C5	104.905
N2	O1	N3	111.844	N2	C4	C5	109.172
N2	C4	H6	120.801	N3	C5	C4	109.172
N3	C5	H7	120.801	C4	C5	H7	130.026
C5	C4	H6	130.026

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBEPBE/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	-0.169
2	N	-0.114
3	N	-0.114
4	C	0.046
5	C	0.046
6	H	0.152
7	H	0.152

	x	y	z	Total
	0.000	0.000	-3.159	3.159
CHELPG
AIM
ESP

<r²>	73.059
(<r²>)^1/2	8.547

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)