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	hartrees
Energy at 0K	-262.155932
Energy at 298.15K
HF Energy	-262.155932
Nuclear repulsion energy	163.588391

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	3264	3161	0.06	104.43	0.10	0.19
2	A₁	1450	1404	13.84	15.81	0.33	0.49
3	A₁	1338	1296	3.16	19.41	0.07	0.12
4	A₁	1063	1029	1.76	4.96	0.34	0.50
5	A₁	1027	995	16.93	6.54	0.19	0.32
6	A₁	894	866	20.79	6.43	0.12	0.22
7	A₂	911	882	0.00	0.67	0.75	0.86
8	A₂	657	636	0.00	0.13	0.75	0.86
9	B₁	864	837	38.83	0.08	0.75	0.86
10	B₁	650	629	1.63	0.31	0.75	0.86
11	B₂	3249	3146	0.00	60.63	0.75	0.86
12	B₂	1571	1521	0.04	0.04	0.75	0.86
13	B₂	1198	1160	4.62	0.71	0.75	0.86
14	B₂	962	932	21.18	4.22	0.75	0.86
15	B₂	842	815	4.53	0.29	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.132	0.354
N3	-1.132	0.354
C4	0.708	-0.880
C5	-0.708	-0.880
H6	1.404	-1.703
H7	-1.404	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3698	1.3698	2.1265	2.1265	3.1575	3.1575
N2	1.3698		2.2643	1.3049	2.2158	2.0750	3.2655
N3	1.3698	2.2643		2.2158	1.3049	3.2655	2.0750
C4	2.1265	1.3049	2.2158		1.4163	1.0778	2.2668
C5	2.1265	2.2158	1.3049	1.4163		2.2668	1.0778
H6	3.1575	2.0750	3.2655	1.0778	2.2668		2.8078
H7	3.1575	3.2655	2.0750	2.2668	1.0778	2.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.293	O1	N3	C5	105.293
N2	O1	N3	111.489	N2	C4	C5	108.962
N2	C4	H6	120.828	N3	C5	C4	108.962
N3	C5	H7	120.828	C4	C5	H7	130.210
C5	C4	H6	130.210

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/cc-pVTZ

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	-0.032
2	N	-0.055
3	N	-0.055
4	C	-0.050
5	C	-0.050
6	H	0.121
7	H	0.121

	x	y	z	Total
	0.000	0.000	-3.254	3.254
CHELPG
AIM
ESP

<r²>	72.168
(<r²>)^1/2	8.495

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)