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	hartrees
Energy at 0K	-260.547385
Energy at 298.15K
HF Energy	-260.547385
Nuclear repulsion energy	166.629971

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	3483	3129	0.02	85.11	0.10	0.18
2	A₁	1668	1499	6.83	26.17	0.21	0.35
3	A₁	1488	1337	5.74	12.53	0.30	0.47
4	A₁	1162	1044	45.48	6.81	0.37	0.54
5	A₁	1125	1011	0.55	2.06	0.16	0.28
6	A₁	1008	906	35.47	4.54	0.12	0.22
7	A₂	1035	930	0.00	3.49	0.75	0.86
8	A₂	717	644	0.00	0.11	0.75	0.86
9	B₁	976	877	34.13	0.34	0.75	0.86
10	B₁	696	626	1.01	1.27	0.75	0.86
11	B₂	3469	3117	0.42	54.63	0.75	0.86
12	B₂	1820	1635	0.12	0.95	0.75	0.86
13	B₂	1345	1209	2.62	1.03	0.75	0.86
14	B₂	1141	1025	0.74	0.54	0.75	0.86
15	B₂	1057	950	29.26	4.98	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.100
N2	1.102	0.351
N3	-1.102	0.351
C4	0.714	-0.864
C5	-0.714	-0.864
H6	1.406	-1.678
H7	-1.406	-1.678

	O1	N2	N3	C4	C5	H6	H7
O1		1.3328	1.3328	2.0898	2.0898	3.1140	3.1140
N2	1.3328		2.2044	1.2751	2.1852	2.0518	3.2265
N3	1.3328	2.2044		2.1852	1.2751	3.2265	2.0518
C4	2.0898	1.2751	2.1852		1.4287	1.0687	2.2717
C5	2.0898	2.1852	1.2751	1.4287		2.2717	1.0687
H6	3.1140	2.0518	3.2265	1.0687	2.2717		2.8126
H7	3.1140	3.2265	2.0518	2.2717	1.0687	2.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.499	O1	N3	C5	106.499
N2	O1	N3	111.586	N2	C4	C5	107.709
N2	C4	H6	121.941	N3	C5	C4	107.709
N3	C5	H7	121.941	C4	C5	H7	130.350
C5	C4	H6	130.350

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/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	-0.295
2	N	-0.064
3	N	-0.064
4	C	-0.041
5	C	-0.041
6	H	0.252
7	H	0.252

	x	y	z	Total
	0.000	0.000	-3.808	3.808
CHELPG
AIM
ESP

<r²>	70.467
(<r²>)^1/2	8.394

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)