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	hartrees
Energy at 0K	-262.016432
Energy at 298.15K
HF Energy	-262.016432
Nuclear repulsion energy	165.012728

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	3302	3170	0.49	92.29	0.11	0.20
2	A₁	1491	1432	11.17	19.78	0.29	0.45
3	A₁	1372	1317	4.49	14.01	0.13	0.23
4	A₁	1078	1035	20.36	5.17	0.70	0.82
5	A₁	1066	1023	6.26	7.16	0.11	0.20
6	A₁	933	895	23.29	4.68	0.15	0.25
7	A₂	915	878	0.00	1.17	0.75	0.86
8	A₂	666	639	0.00	0.13	0.75	0.86
9	B₁	870	835	39.77	0.19	0.75	0.86
10	B₁	667	640	1.05	0.49	0.75	0.86
11	B₂	3288	3156	0.20	54.91	0.75	0.86
12	B₂	1621	1556	0.01	0.07	0.75	0.86
13	B₂	1206	1158	5.33	0.67	0.75	0.86
14	B₂	977	938	16.53	5.25	0.75	0.86
15	B₂	936	899	8.25	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.112
N2	1.118	0.356
N3	-1.118	0.356
C4	0.707	-0.874
C5	-0.707	-0.874
H6	1.405	-1.693
H7	-1.405	-1.693

	O1	N2	N3	C4	C5	H6	H7
O1		1.3494	1.3494	2.1079	2.1079	3.1368	3.1368
N2	1.3494		2.2360	1.2972	2.2008	2.0689	3.2503
N3	1.3494	2.2360		2.2008	1.2972	3.2503	2.0689
C4	2.1079	1.2972	2.2008		1.4137	1.0761	2.2652
C5	2.1079	2.2008	1.2972	1.4137		2.2652	1.0761
H6	3.1368	2.0689	3.2503	1.0761	2.2652		2.8105
H7	3.1368	3.2503	2.0689	2.2652	1.0761	2.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.573	O1	N3	C5	105.573
N2	O1	N3	111.897	N2	C4	C5	108.478
N2	C4	H6	121.051	N3	C5	C4	108.478
N3	C5	H7	121.051	C4	C5	H7	130.470
C5	C4	H6	130.470

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/6-311G**

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	-0.114
2	N	-0.079
3	N	-0.079
4	C	-0.013
5	C	-0.013
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.000	0.000	-3.375	3.375
CHELPG
AIM
ESP

<r²>	71.304
(<r²>)^1/2	8.444

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)