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	hartrees
Energy at 0K	-262.082356
Energy at 298.15K
HF Energy	-262.082356
Nuclear repulsion energy	163.442610

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	3282	3167	0.01	94.96	0.10	0.18
2	A₁	1450	1400	12.09	14.74	0.37	0.55
3	A₁	1340	1294	3.61	16.17	0.10	0.19
4	A₁	1068	1031	1.75	5.61	0.40	0.58
5	A₁	1036	1000	16.28	6.82	0.17	0.28
6	A₁	903	872	17.30	5.83	0.10	0.18
7	A₂	909	877	0.00	1.34	0.75	0.86
8	A₂	657	634	0.00	0.32	0.75	0.86
9	B₁	869	838	31.05	0.74	0.75	0.86
10	B₁	652	629	1.50	0.50	0.75	0.86
11	B₂	3266	3152	0.01	61.22	0.75	0.86
12	B₂	1570	1515	0.08	0.06	0.75	0.86
13	B₂	1200	1158	4.49	0.88	0.75	0.86
14	B₂	961	927	21.03	4.55	0.75	0.86
15	B₂	867	837	6.21	0.18	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.124
N2	1.132	0.357
N3	-1.132	0.357
C4	0.709	-0.882
C5	-0.709	-0.882
H6	1.407	-1.705
H7	-1.407	-1.705

	O1	N2	N3	C4	C5	H6	H7
O1		1.3678	1.3678	2.1277	2.1277	3.1595	3.1595
N2	1.3678		2.2649	1.3093	2.2194	2.0800	3.2710
N3	1.3678	2.2649		2.2194	1.3093	3.2710	2.0800
C4	2.1277	1.3093	2.2194		1.4180	1.0790	2.2702
C5	2.1277	2.2194	1.3093	1.4180		2.2702	1.0790
H6	3.1595	2.0800	3.2710	1.0790	2.2702		2.8138
H7	3.1595	3.2710	2.0800	2.2702	1.0790	2.8138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.244	O1	N3	C5	105.244
N2	O1	N3	111.770	N2	C4	C5	108.871
N2	C4	H6	120.827	N3	C5	C4	108.871
N3	C5	H7	120.827	C4	C5	H7	130.302
C5	C4	H6	130.302

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.175
2	N	-0.055
3	N	-0.055
4	C	-0.034
5	C	-0.034
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	-3.175	3.175
CHELPG
AIM
ESP

<r²>	71.997
(<r²>)^1/2	8.485

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)