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	hartrees
Energy at 0K	-262.100576
Energy at 298.15K
HF Energy	-262.100576
Nuclear repulsion energy	161.477370

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	3186	3175	0.16	118.75	0.09	0.16
2	A₁	1383	1378	14.99	16.28	0.31	0.48
3	A₁	1285	1281	2.58	26.83	0.03	0.06
4	A₁	1024	1020	0.91	5.30	0.19	0.32
5	A₁	972	969	9.71	5.71	0.12	0.22
6	A₁	826	823	21.99	10.05	0.10	0.18
7	A₂	881	878	0.00	0.04	0.75	0.86
8	A₂	635	633	0.00	0.12	0.75	0.86
9	B₁	830	827	39.58	0.02	0.75	0.86
10	B₁	620	618	1.78	0.22	0.75	0.86
11	B₂	3173	3162	0.07	65.07	0.75	0.86
12	B₂	1505	1500	0.01	0.02	0.75	0.86
13	B₂	1159	1155	4.83	0.69	0.75	0.86
14	B₂	935	932	19.34	2.37	0.75	0.86
15	B₂	685	682	4.34	0.49	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.146
N2	1.153	0.351
N3	-1.153	0.351
C4	0.713	-0.887
C5	-0.713	-0.887
H6	1.404	-1.720
H7	-1.404	-1.720

	O1	N2	N3	C4	C5	H6	H7
O1		1.4010	1.4010	2.1543	2.1543	3.1918	3.1918
N2	1.4010		2.3065	1.3132	2.2395	2.0860	3.2908
N3	1.4010	2.3065		2.2395	1.3132	3.2908	2.0860
C4	2.1543	1.3132	2.2395		1.4267	1.0827	2.2758
C5	2.1543	2.2395	1.3132	1.4267		2.2758	1.0827
H6	3.1918	2.0860	3.2908	1.0827	2.2758		2.8086
H7	3.1918	3.2908	2.0860	2.2758	1.0827	2.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.024	O1	N3	C5	105.024
N2	O1	N3	110.806	N2	C4	C5	109.573
N2	C4	H6	120.771	N3	C5	C4	109.573
N3	C5	H7	120.771	C4	C5	H7	129.656
C5	C4	H6	129.656

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/aug-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	-0.145
2	N	-0.324
3	N	-0.324
4	C	-0.104
5	C	-0.104
6	H	0.501
7	H	0.501

	x	y	z	Total
	0.000	0.000	-3.371	3.371
CHELPG
AIM
ESP

<r²>	74.012
(<r²>)^1/2	8.603

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)