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	hartrees
Energy at 0K	-260.587152
Energy at 298.15K
HF Energy	-260.587152
Nuclear repulsion energy	166.475468

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	3443	3135	0.06	92.13	0.08	0.16
2	A₁	1653	1506	10.79	37.92	0.08	0.15
3	A₁	1471	1340	6.20	19.36	0.10	0.18
4	A₁	1161	1057	45.62	6.83	0.23	0.38
5	A₁	1109	1010	0.24	2.78	0.06	0.11
6	A₁	1002	913	34.76	3.40	0.12	0.21
7	A₂	1004	915	0.00	0.31	0.75	0.86
8	A₂	707	644	0.00	0.02	0.75	0.86
9	B₁	962	876	39.61	0.36	0.75	0.86
10	B₁	693	631	1.83	0.67	0.75	0.86
11	B₂	3429	3122	0.07	52.02	0.75	0.86
12	B₂	1795	1634	0.00	0.78	0.75	0.86
13	B₂	1322	1204	2.42	0.98	0.75	0.86
14	B₂	1127	1026	0.49	0.32	0.75	0.86
15	B₂	1049	955	31.30	3.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.101
N2	1.101	0.353
N3	-1.101	0.353
C4	0.716	-0.865
C5	-0.716	-0.865
H6	1.414	-1.682
H7	-1.414	-1.682

	O1	N2	N3	C4	C5	H6	H7
O1		1.3312	1.3312	2.0924	2.0924	3.1216	3.1216
N2	1.3312		2.2022	1.2774	2.1876	2.0587	3.2353
N3	1.3312	2.2022		2.1876	1.2774	3.2353	2.0587
C4	2.0924	1.2774	2.1876		1.4321	1.0745	2.2814
C5	2.0924	2.1876	1.2774	1.4321		2.2814	1.0745
H6	3.1216	2.0587	3.2353	1.0745	2.2814		2.8283
H7	3.1216	3.2353	2.0587	2.2814	1.0745	2.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.648	O1	N3	C5	106.648
N2	O1	N3	111.614	N2	C4	C5	107.545
N2	C4	H6	121.936	N3	C5	C4	107.545
N3	C5	H7	121.936	C4	C5	H7	130.519
C5	C4	H6	130.519

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/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	-0.763
2	N	-0.171
3	N	-0.171
4	C	0.728
5	C	0.728
6	H	-0.175
7	H	-0.175

	x	y	z	Total
	0.000	0.000	-3.738	3.738
CHELPG
AIM
ESP

<r²>	70.762
(<r²>)^1/2	8.412

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)