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	hartrees
Energy at 0K	-261.935347
Energy at 298.15K
HF Energy	-261.935347
Nuclear repulsion energy	162.080813

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	3225	3225	0.00	117.70	0.09	0.16
2	A₁	1412	1412	15.26	15.30	0.31	0.47
3	A₁	1301	1301	2.30	28.46	0.03	0.05
4	A₁	1037	1037	2.03	5.50	0.26	0.41
5	A₁	1000	1000	11.33	7.81	0.09	0.16
6	A₁	861	861	20.38	8.22	0.10	0.18
7	A₂	870	870	0.00	0.04	0.75	0.86
8	A₂	638	638	0.00	0.12	0.75	0.86
9	B₁	823	823	41.46	0.02	0.75	0.86
10	B₁	634	634	1.46	0.23	0.75	0.86
11	B₂	3211	3211	0.04	65.80	0.75	0.86
12	B₂	1519	1519	0.00	0.02	0.75	0.86
13	B₂	1154	1154	4.35	0.58	0.75	0.86
14	B₂	943	943	19.14	2.37	0.75	0.86
15	B₂	745	745	5.04	0.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.135
N2	1.144	0.358
N3	-1.144	0.358
C4	0.713	-0.887
C5	-0.713	-0.887
H6	1.413	-1.721
H7	-1.413	-1.721

	O1	N2	N3	C4	C5	H6	H7
O1		1.3829	1.3829	2.1442	2.1442	3.1855	3.1855
N2	1.3829		2.2887	1.3181	2.2365	2.0959	3.2953
N3	1.3829	2.2887		2.2365	1.3181	3.2953	2.0959
C4	2.1442	1.3181	2.2365		1.4264	1.0878	2.2833
C5	2.1442	2.2365	1.3181	1.4264		2.2833	1.0878
H6	3.1855	2.0959	3.2953	1.0878	2.2833		2.8254
H7	3.1855	3.2953	2.0959	2.2833	1.0878	2.8254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.066	O1	N3	C5	105.066
N2	O1	N3	111.682	N2	C4	C5	109.093
N2	C4	H6	120.889	N3	C5	C4	109.093
N3	C5	H7	120.889	C4	C5	H7	130.018
C5	C4	H6	130.018

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/daug-cc-pVDZ

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	-0.045
2	N	0.084
3	N	0.084
4	C	0.853
5	C	0.853
6	H	-0.915
7	H	-0.915

	x	y	z	Total
	0.000	0.000	-3.307	3.307
CHELPG
AIM
ESP

<r²>	73.437
(<r²>)^1/2	8.570

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)