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	hartrees
Energy at 0K	-261.934258
Energy at 298.15K
HF Energy	-261.934258
Nuclear repulsion energy	162.061247

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	3226	3226	0.00	118.40	0.09	0.16
2	A₁	1414	1414	15.37	15.10	0.32	0.48
3	A₁	1301	1301	2.26	27.86	0.03	0.05
4	A₁	1037	1037	2.21	5.29	0.28	0.43
5	A₁	999	999	11.13	7.53	0.10	0.18
6	A₁	861	861	20.60	8.08	0.10	0.19
7	A₂	858	858	0.00	0.03	0.75	0.86
8	A₂	638	638	0.00	0.12	0.75	0.86
9	B₁	822	822	41.80	0.02	0.75	0.86
10	B₁	634	634	1.40	0.21	0.75	0.86
11	B₂	3211	3211	0.04	65.82	0.75	0.86
12	B₂	1520	1520	0.01	0.02	0.75	0.86
13	B₂	1155	1155	4.47	0.64	0.75	0.86
14	B₂	944	944	19.12	2.49	0.75	0.86
15	B₂	745	745	5.14	0.29	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	-0.888
C5	-0.713	-0.888
H6	1.413	-1.721
H7	-1.413	-1.721

	O1	N2	N3	C4	C5	H6	H7
O1		1.3830	1.3830	2.1443	2.1443	3.1863	3.1863
N2	1.3830		2.2890	1.3184	2.2367	2.0966	3.2962
N3	1.3830	2.2890		2.2367	1.3184	3.2962	2.0966
C4	2.1443	1.3184	2.2367		1.4262	1.0885	2.2837
C5	2.1443	2.2367	1.3184	1.4262		2.2837	1.0885
H6	3.1863	2.0966	3.2962	1.0885	2.2837		2.8261
H7	3.1863	3.2962	2.0966	2.2837	1.0885	2.8261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.054	O1	N3	C5	105.054
N2	O1	N3	111.692	N2	C4	C5	109.100
N2	C4	H6	120.880	N3	C5	C4	109.100
N3	C5	H7	120.880	C4	C5	H7	130.020
C5	C4	H6	130.020

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B97D3/aug-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	-0.458
2	N	-0.215
3	N	-0.215
4	C	0.795
5	C	0.795
6	H	-0.351
7	H	-0.351

	x	y	z	Total
	0.000	0.000	-3.315	3.315
CHELPG
AIM
ESP

<r²>	73.451
(<r²>)^1/2	8.570

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)