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	hartrees
Energy at 0K	-261.819912
Energy at 298.15K
HF Energy	-261.819912
Nuclear repulsion energy	164.788029

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	3297	3163	0.81	90.53	0.11	0.20
2	A₁	1486	1426	11.72	19.84	0.30	0.46
3	A₁	1367	1312	4.55	14.12	0.13	0.22
4	A₁	1081	1037	23.90	5.73	0.53	0.70
5	A₁	1066	1023	1.56	6.64	0.14	0.24
6	A₁	938	900	23.89	4.64	0.15	0.25
7	A₂	913	876	0.00	1.08	0.75	0.86
8	A₂	668	641	0.00	0.13	0.75	0.86
9	B₁	868	833	41.31	0.16	0.75	0.86
10	B₁	671	644	1.08	0.50	0.75	0.86
11	B₂	3282	3149	0.40	53.73	0.75	0.86
12	B₂	1613	1547	0.02	0.06	0.75	0.86
13	B₂	1202	1154	5.52	0.65	0.75	0.86
14	B₂	982	942	17.08	5.20	0.75	0.86
15	B₂	938	900	8.57	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.113
N2	1.119	0.357
N3	-1.119	0.357
C4	0.708	-0.876
C5	-0.708	-0.876
H6	1.409	-1.696
H7	-1.409	-1.696

	O1	N2	N3	C4	C5	H6	H7
O1		1.3497	1.3497	2.1110	2.1110	3.1425	3.1425
N2	1.3497		2.2373	1.3001	2.2042	2.0742	3.2568
N3	1.3497	2.2373		2.2042	1.3001	3.2568	2.0742
C4	2.1110	1.3001	2.2042		1.4161	1.0789	2.2704
C5	2.1110	2.2042	1.3001	1.4161		2.2704	1.0789
H6	3.1425	2.0742	3.2568	1.0789	2.2704		2.8179
H7	3.1425	3.2568	2.0742	2.2704	1.0789	2.8179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.612	O1	N3	C5	105.612
N2	O1	N3	111.959	N2	C4	C5	108.409
N2	C4	H6	121.078	N3	C5	C4	108.409
N3	C5	H7	121.078	C4	C5	H7	130.513
C5	C4	H6	130.513

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/6-311G**

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	-0.108
2	N	-0.084
3	N	-0.084
4	C	-0.010
5	C	-0.010
6	H	0.148
7	H	0.148

	x	y	z	Total
	0.000	0.000	-3.373	3.373
CHELPG
AIM
ESP

<r²>	71.513
(<r²>)^1/2	8.457

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)