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	hartrees
Energy at 0K	-261.825460
Energy at 298.15K
HF Energy	-261.825460
Nuclear repulsion energy	160.950655

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	3371	3371	8.68	90.55	0.10	0.17
2	A₁	1468	1468	11.10	23.61	0.30	0.46
3	A₁	1354	1354	10.50	13.55	0.27	0.43
4	A₁	1074	1074	0.08	3.77	0.33	0.50
5	A₁	998	998	4.11	3.94	0.54	0.70
6	A₁	855	855	28.23	11.01	0.14	0.25
7	A₂	968	968	0.00	3.36	0.75	0.86
8	A₂	665	665	0.00	0.15	0.75	0.86
9	B₁	905	905	52.39	0.72	0.75	0.86
10	B₁	624	624	0.96	0.83	0.75	0.86
11	B₂	3357	3357	1.32	54.27	0.75	0.86
12	B₂	1614	1614	3.87	0.34	0.75	0.86
13	B₂	1233	1233	10.87	0.85	0.75	0.86
14	B₂	984	984	13.41	6.16	0.75	0.86
15	B₂	782	782	0.06	0.70	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.154
N2	1.160	0.347
N3	-1.160	0.347
C4	0.717	-0.887
C5	-0.717	-0.887
H6	1.394	-1.722
H7	-1.394	-1.722

	O1	N2	N3	C4	C5	H6	H7
O1		1.4129	1.4129	2.1634	2.1634	3.1963	3.1963
N2	1.4129		2.3191	1.3105	2.2461	2.0822	3.2865
N3	1.4129	2.3191		2.2461	1.3105	3.2865	2.0822
C4	2.1634	1.3105	2.2461		1.4349	1.0749	2.2707
C5	2.1634	2.2461	1.3105	1.4349		2.2707	1.0749
H6	3.1963	2.0822	3.2865	1.0749	2.2707		2.7881
H7	3.1963	3.2865	2.0822	2.2707	1.0749	2.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.133	O1	N3	C5	105.133
N2	O1	N3	110.306	N2	C4	C5	109.714
N2	C4	H6	121.275	N3	C5	C4	109.714
N3	C5	H7	121.275	C4	C5	H7	129.011
C5	C4	H6	129.011

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/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	-0.288
2	N	-0.065
3	N	-0.065
4	C	-0.036
5	C	-0.036
6	H	0.245
7	H	0.245

	x	y	z	Total
	0.000	0.000	-4.220	4.220
CHELPG
AIM
ESP

<r²>	74.432
(<r²>)^1/2	8.627

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)