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	hartrees
Energy at 0K	-262.006313
Energy at 298.15K
HF Energy	-262.006313
Nuclear repulsion energy	164.859391

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	3308	3308	2.20	88.04	0.11	0.20
2	A₁	1498	1498	10.39	23.41	0.23	0.37
3	A₁	1377	1377	5.55	12.46	0.17	0.29
4	A₁	1088	1088	31.88	6.43	0.44	0.61
5	A₁	1058	1058	0.54	4.76	0.16	0.28
6	A₁	946	946	26.05	3.84	0.15	0.26
7	A₂	926	926	0.00	1.26	0.75	0.86
8	A₂	669	669	0.00	0.10	0.75	0.86
9	B₁	880	880	41.74	0.12	0.75	0.86
10	B₁	669	669	0.96	0.55	0.75	0.86
11	B₂	3295	3295	0.99	51.20	0.75	0.86
12	B₂	1639	1639	0.03	0.14	0.75	0.86
13	B₂	1215	1215	4.55	0.60	0.75	0.86
14	B₂	997	997	0.04	1.39	0.75	0.86
15	B₂	982	982	24.55	4.47	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.117	0.356
N3	-1.117	0.356
C4	0.712	-0.875
C5	-0.712	-0.875
H6	1.412	-1.694
H7	-1.412	-1.694

	O1	N2	N3	C4	C5	H6	H7
O1		1.3487	1.3487	2.1111	2.1111	3.1413	3.1413
N2	1.3487		2.2340	1.2965	2.2049	2.0713	3.2558
N3	1.3487	2.2340		2.2049	1.2965	3.2558	2.0713
C4	2.1111	1.2965	2.2049		1.4238	1.0773	2.2764
C5	2.1111	2.2049	1.2965	1.4238		2.2764	1.0773
H6	3.1413	2.0713	3.2558	1.0773	2.2764		2.8246
H7	3.1413	3.2558	2.0713	2.2764	1.0773	2.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.879	O1	N3	C5	105.879
N2	O1	N3	111.828	N2	C4	C5	108.207
N2	C4	H6	121.241	N3	C5	C4	108.207
N3	C5	H7	121.241	C4	C5	H7	130.552
C5	C4	H6	130.552

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/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	-0.128
2	N	-0.083
3	N	-0.083
4	C	-0.018
5	C	-0.018
6	H	0.165
7	H	0.165

	x	y	z	Total
	0.000	0.000	-3.465	3.465
CHELPG
AIM
ESP

<r²>	71.585
(<r²>)^1/2	8.461

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)