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	hartrees
Energy at 0K	-261.760254
Energy at 298.15K
HF Energy	-261.760254
Nuclear repulsion energy	164.403561

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	3328	3172	0.63	89.53	0.10	0.18
2	A₁	1500	1430	10.76	17.77	0.36	0.53
3	A₁	1377	1313	3.90	13.11	0.15	0.27
4	A₁	1083	1032	8.26	5.11	0.71	0.83
5	A₁	1079	1028	16.95	7.95	0.13	0.22
6	A₁	944	899	19.40	4.75	0.12	0.22
7	A₂	908	865	0.00	2.08	0.75	0.86
8	A₂	667	636	0.00	0.29	0.75	0.86
9	B₁	866	826	37.24	0.93	0.75	0.86
10	B₁	669	637	0.85	0.67	0.75	0.86
11	B₂	3314	3158	0.07	55.61	0.75	0.86
12	B₂	1625	1548	0.12	0.11	0.75	0.86
13	B₂	1217	1160	4.65	0.67	0.75	0.86
14	B₂	982	936	11.48	5.05	0.75	0.86
15	B₂	955	911	14.78	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.115
N2	1.122	0.358
N3	-1.122	0.358
C4	0.708	-0.878
C5	-0.708	-0.878
H6	1.408	-1.701
H7	-1.408	-1.701

	O1	N2	N3	C4	C5	H6	H7
O1		1.3534	1.3534	2.1152	2.1152	3.1486	3.1486
N2	1.3534		2.2445	1.3039	2.2091	2.0793	3.2628
N3	1.3534	2.2445		2.2091	1.3039	3.2628	2.0793
C4	2.1152	1.3039	2.2091		1.4167	1.0805	2.2712
C5	2.1152	2.2091	1.3039	1.4167		2.2712	1.0805
H6	3.1486	2.0793	3.2628	1.0805	2.2712		2.8169
H7	3.1486	3.2628	2.0793	2.2712	1.0805	2.8169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.478	O1	N3	C5	105.478
N2	O1	N3	112.031	N2	C4	C5	108.506
N2	C4	H6	121.106	N3	C5	C4	108.506
N3	C5	H7	121.106	C4	C5	H7	130.388
C5	C4	H6	130.388

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/6-31G**

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	-0.197
2	N	-0.096
3	N	-0.096
4	C	-0.028
5	C	-0.028
6	H	0.223
7	H	0.223

	x	y	z	Total
	0.000	0.000	-3.315	3.315
CHELPG
AIM
ESP

<r²>	71.557
(<r²>)^1/2	8.459

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)