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	hartrees
Energy at 0K	-262.134455
Energy at 298.15K
HF Energy	-262.134455
Nuclear repulsion energy	163.597912

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	3275	3162	0.86	103.51	0.10	0.18
2	A₁	1453	1403	13.02	22.39	0.27	0.42
3	A₁	1347	1300	4.60	18.83	0.07	0.13
4	A₁	1058	1021	1.47	3.62	0.29	0.45
5	A₁	1032	996	15.63	5.93	0.27	0.42
6	A₁	892	861	30.59	7.64	0.14	0.24
7	A₂	888	857	0.00	1.48	0.75	0.86
8	A₂	648	626	0.00	0.02	0.75	0.86
9	B₁	861	831	41.88	0.09	0.75	0.86
10	B₁	644	622	1.45	0.32	0.75	0.86
11	B₂	3262	3149	0.34	56.54	0.75	0.86
12	B₂	1587	1532	0.04	0.15	0.75	0.86
13	B₂	1207	1165	6.03	0.71	0.75	0.86
14	B₂	970	936	18.79	4.64	0.75	0.86
15	B₂	832	803	3.59	0.59	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.127
N2	1.132	0.352
N3	-1.132	0.352
C4	0.710	-0.878
C5	-0.710	-0.878
H6	1.403	-1.703
H7	-1.403	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3722	1.3722	2.1271	2.1271	3.1588	3.1588
N2	1.3722		2.2645	1.3002	2.2152	2.0727	3.2634
N3	1.3722	2.2645		2.2152	1.3002	3.2634	2.0727
C4	2.1271	1.3002	2.2152		1.4204	1.0773	2.2685
C5	2.1271	2.2152	1.3002	1.4204		2.2685	1.0773
H6	3.1588	2.0727	3.2634	1.0773	2.2685		2.8058
H7	3.1588	3.2634	2.0727	2.2685	1.0773	2.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.459	O1	N3	C5	105.459
N2	O1	N3	111.204	N2	C4	C5	108.939
N2	C4	H6	121.048	N3	C5	C4	108.939
N3	C5	H7	121.048	C4	C5	H7	130.013
C5	C4	H6	130.013

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYP/TZVP

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	-0.023
2	N	-0.034
3	N	-0.034
4	C	-0.112
5	C	-0.112
6	H	0.157
7	H	0.157

	x	y	z	Total
	0.000	0.000	-3.534	3.534
CHELPG
AIM
ESP

<r²>	72.521
(<r²>)^1/2	8.516

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)