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	hartrees
Energy at 0K	-260.604614
Energy at 298.15K
HF Energy	-260.604614
Nuclear repulsion energy	167.004907

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	3454	3124	0.28	82.57	0.12	0.21
2	A₁	1657	1499	7.82	29.14	0.18	0.30
3	A₁	1482	1340	5.75	12.67	0.24	0.39
4	A₁	1170	1058	47.86	6.61	0.40	0.58
5	A₁	1114	1008	0.07	1.83	0.13	0.23
6	A₁	1008	912	39.05	4.02	0.15	0.26
7	A₂	1025	927	0.00	2.47	0.75	0.86
8	A₂	717	648	0.00	0.02	0.75	0.86
9	B₁	969	876	37.24	0.01	0.75	0.86
10	B₁	700	633	1.07	1.04	0.75	0.86
11	B₂	3441	3112	0.65	52.44	0.75	0.86
12	B₂	1807	1634	0.02	0.98	0.75	0.86
13	B₂	1339	1211	2.63	1.02	0.75	0.86
14	B₂	1142	1033	0.81	0.43	0.75	0.86
15	B₂	1060	959	29.64	5.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.097
N2	1.098	0.351
N3	-1.098	0.351
C4	0.715	-0.862
C5	-0.715	-0.862
H6	1.410	-1.674
H7	-1.410	-1.674

	O1	N2	N3	C4	C5	H6	H7
O1		1.3275	1.3275	2.0852	2.0852	3.1087	3.1087
N2	1.3275		2.1967	1.2724	2.1816	2.0487	3.2237
N3	1.3275	2.1967		2.1816	1.2724	3.2237	2.0487
C4	2.0852	1.2724	2.1816		1.4297	1.0687	2.2747
C5	2.0852	2.1816	1.2724	1.4297		2.2747	1.0687
H6	3.1087	2.0487	3.2237	1.0687	2.2747		2.8202
H7	3.1087	3.2237	2.0487	2.2747	1.0687	2.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.629	O1	N3	C5	106.629
N2	O1	N3	111.657	N2	C4	C5	107.542
N2	C4	H6	121.877	N3	C5	C4	107.542
N3	C5	H7	121.877	C4	C5	H7	130.580
C5	C4	H6	130.580

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/6-311G*

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	-0.073
3	N	-0.073
4	C	-0.103
5	C	-0.103
6	H	0.266
7	H	0.266

	x	y	z	Total
	0.000	0.000	-3.808	3.808
CHELPG
AIM
ESP

<r²>	70.353
(<r²>)^1/2	8.388

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)