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	hartrees
Energy at 0K	-258.591957
Energy at 298.15K
HF Energy	-258.591957
Nuclear repulsion energy	155.494191

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	3432	3432	26.46	55.92	0.12	0.22
2	A₁	1417	1417	26.61	10.84	0.74	0.85
3	A₁	1250	1250	0.22	11.04	0.09	0.17
4	A₁	1084	1084	0.10	8.61	0.41	0.58
5	A₁	1008	1008	1.59	9.05	0.23	0.37
6	A₁	882	882	0.93	1.86	0.17	0.29
7	A₂	858	858	0.00	1.62	0.75	0.86
8	A₂	609	609	0.00	0.44	0.75	0.86
9	B₁	808	808	22.00	1.40	0.75	0.86
10	B₁	564	564	1.00	0.21	0.75	0.86
11	B₂	3410	3410	9.93	42.67	0.75	0.86
12	B₂	1495	1495	15.27	0.00	0.75	0.86
13	B₂	1158	1158	2.13	0.82	0.75	0.86
14	B₂	933	933	7.03	2.26	0.75	0.86
15	B₂	907	907	3.00	3.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.188
N2	1.210	0.369
N3	-1.210	0.369
C4	0.717	-0.925
C5	-0.717	-0.925
H6	1.405	-1.787
H7	-1.405	-1.787

	O1	N2	N3	C4	C5	H6	H7
O1		1.4607	1.4607	2.2313	2.2313	3.2901	3.2901
N2	1.4607		2.4193	1.3849	2.3210	2.1653	3.3890
N3	1.4607	2.4193		2.3210	1.3849	3.3890	2.1653
C4	2.2313	1.3849	2.3210		1.4339	1.1029	2.2902
C5	2.2313	2.3210	1.3849	1.4339		2.2902	1.1029
H6	3.2901	2.1653	3.3890	1.1029	2.2902		2.8095
H7	3.2901	3.3890	2.1653	2.2902	1.1029	2.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.249	O1	N3	C5	103.249
N2	O1	N3	111.819	N2	C4	C5	110.842
N2	C4	H6	120.576	N3	C5	C4	110.842
N3	C5	H7	120.576	C4	C5	H7	128.583
C5	C4	H6	128.583

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/STO-3G

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	0.019
2	N	-0.091
3	N	-0.091
4	C	-0.031
5	C	-0.031
6	H	0.113
7	H	0.113

	x	y	z	Total
	0.000	0.000	-2.358	2.358
CHELPG
AIM
ESP

<r²>	76.636
(<r²>)^1/2	8.754

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)