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	hartrees
Energy at 0K	-261.816187
Energy at 298.15K
HF Energy	-261.816187
Nuclear repulsion energy	164.777856

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	3303	3166	0.03	88.46	0.12	0.21
2	A₁	1491	1429	11.83	19.73	0.31	0.47
3	A₁	1371	1314	4.40	14.00	0.12	0.21
4	A₁	1081	1036	21.97	5.27	0.61	0.76
5	A₁	1069	1025	3.09	6.72	0.13	0.22
6	A₁	938	899	23.98	4.81	0.14	0.25
7	A₂	904	866	0.00	1.22	0.75	0.86
8	A₂	668	640	0.00	0.12	0.75	0.86
9	B₁	863	827	41.95	0.18	0.75	0.86
10	B₁	671	643	0.87	0.51	0.75	0.86
11	B₂	3289	3152	0.02	53.81	0.75	0.86
12	B₂	1617	1550	0.02	0.07	0.75	0.86
13	B₂	1209	1158	5.13	0.65	0.75	0.86
14	B₂	983	943	17.67	5.16	0.75	0.86
15	B₂	938	899	8.24	0.02	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	1.411	-1.695
H7	-1.411	-1.695

	O1	N2	N3	C4	C5	H6	H7
O1		1.3501	1.3501	2.1108	2.1108	3.1423	3.1423
N2	1.3501		2.2380	1.2998	2.2043	2.0730	3.2576
N3	1.3501	2.2380		2.2043	1.2998	3.2576	2.0730
C4	2.1108	1.2998	2.2043		1.4161	1.0793	2.2716
C5	2.1108	2.2043	1.2998	1.4161		2.2716	1.0793
H6	3.1423	2.0730	3.2576	1.0793	2.2716		2.8213
H7	3.1423	3.2576	2.0730	2.2716	1.0793	2.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.591	O1	N3	C5	105.591
N2	O1	N3	111.956	N2	C4	C5	108.431
N2	C4	H6	120.954	N3	C5	C4	108.431
N3	C5	H7	120.954	C4	C5	H7	130.615
C5	C4	H6	130.615

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	-0.109
2	N	-0.083
3	N	-0.083
4	C	-0.116
5	C	-0.116
6	H	0.253
7	H	0.253

	x	y	z	Total
	0.000	0.000	-3.385	3.385
CHELPG
AIM
ESP

<r²>	71.521
(<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)