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	hartrees
Energy at 0K	-261.800255
Energy at 298.15K
HF Energy	-261.800255
Nuclear repulsion energy	164.804190

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	3307	3167	0.43	86.66	0.10	0.18
2	A₁	1482	1420	10.58	16.69	0.30	0.46
3	A₁	1369	1311	4.74	13.92	0.12	0.22
4	A₁	1085	1039	22.93	6.45	0.33	0.49
5	A₁	1074	1029	0.28	6.78	0.19	0.32
6	A₁	944	904	17.48	4.07	0.10	0.18
7	A₂	922	883	0.00	1.31	0.75	0.86
8	A₂	672	643	0.00	0.33	0.75	0.86
9	B₁	875	838	31.18	0.69	0.75	0.86
10	B₁	675	646	1.59	0.52	0.75	0.86
11	B₂	3292	3152	0.19	54.59	0.75	0.86
12	B₂	1609	1541	0.13	0.09	0.75	0.86
13	B₂	1208	1157	4.19	0.85	0.75	0.86
14	B₂	982	941	12.83	4.40	0.75	0.86
15	B₂	953	913	15.86	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.113
N2	1.117	0.359
N3	-1.117	0.359
C4	0.707	-0.877
C5	-0.707	-0.877
H6	1.408	-1.697
H7	-1.408	-1.697

	O1	N2	N3	C4	C5	H6	H7
O1		1.3480	1.3480	2.1121	2.1121	3.1433	3.1433
N2	1.3480		2.2346	1.3021	2.2038	2.0765	3.2566
N3	1.3480	2.2346		2.2038	1.3021	3.2566	2.0765
C4	2.1121	1.3021	2.2038		1.4147	1.0788	2.2690
C5	2.1121	2.2038	1.3021	1.4147		2.2690	1.0788
H6	3.1433	2.0765	3.2566	1.0788	2.2690		2.8164
H7	3.1433	3.2566	2.0765	2.2690	1.0788	2.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.670	O1	N3	C5	105.670
N2	O1	N3	111.959	N2	C4	C5	108.351
N2	C4	H6	121.136	N3	C5	C4	108.351
N3	C5	H7	121.136	C4	C5	H7	130.514
C5	C4	H6	130.514

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/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	-0.162
2	N	-0.048
3	N	-0.048
4	C	-0.051
5	C	-0.051
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	-3.164	3.164
CHELPG
AIM
ESP

<r²>	71.175
(<r²>)^1/2	8.437

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)