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	hartrees
Energy at 0K	-259.067077
Energy at 298.15K
HF Energy	-259.067077
Nuclear repulsion energy	161.650903

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	3488	3148	5.59	79.88	0.09	0.17
2	A₁	1595	1440	2.52	21.15	0.21	0.35
3	A₁	1426	1287	11.16	12.42	0.52	0.69
4	A₁	1078	973	0.56	2.62	0.12	0.22
5	A₁	1040	939	4.68	4.28	0.50	0.67
6	A₁	899	812	26.03	12.21	0.13	0.22
7	A₂	1099	992	0.00	4.71	0.75	0.86
8	A₂	710	641	0.00	0.12	0.75	0.86
9	B₁	1008	910	49.02	0.43	0.75	0.86
10	B₁	612	552	0.71	1.32	0.75	0.86
11	B₂	3473	3135	0.04	52.54	0.75	0.86
12	B₂	1749	1578	5.12	0.84	0.75	0.86
13	B₂	1336	1206	12.45	1.04	0.75	0.86
14	B₂	1061	958	16.84	4.67	0.75	0.86
15	B₂	967	873	2.00	1.94	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.160
N2	1.160	0.329
N3	-1.160	0.329
C4	0.722	-0.872
C5	-0.722	-0.872
H6	1.371	-1.713
H7	-1.371	-1.713

	O1	N2	N3	C4	C5	H6	H7
O1		1.4271	1.4271	2.1564	2.1564	3.1837	3.1837
N2	1.4271		2.3209	1.2789	2.2329	2.0534	3.2529
N3	1.4271	2.3209		2.2329	1.2789	3.2529	2.0534
C4	2.1564	1.2789	2.2329		1.4436	1.0628	2.2558
C5	2.1564	2.2329	1.2789	1.4436		2.2558	1.0628
H6	3.1837	2.0534	3.2529	1.0628	2.2558		2.7425
H7	3.1837	3.2529	2.0534	2.2558	1.0628	2.7425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.537	O1	N3	C5	105.537
N2	O1	N3	108.806	N2	C4	C5	110.060
N2	C4	H6	122.272	N3	C5	C4	110.060
N3	C5	H7	122.272	C4	C5	H7	127.668
C5	C4	H6	127.668

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/3-21G*

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	-0.304
2	N	-0.175
3	N	-0.175
4	C	0.015
5	C	0.015
6	H	0.311
7	H	0.311

	x	y	z	Total
	0.000	0.000	-4.546	4.546
CHELPG
AIM
ESP

<r²>	73.980
(<r²>)^1/2	8.601

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)