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	hartrees
Energy at 0K	-261.966946
Energy at 298.15K
HF Energy	-261.966946
Nuclear repulsion energy	163.964151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3177	1.10
2	A₁	1478	1426	11.18
3	A₁	1354	1307	4.24
4	A₁	1066	1029	17.07
5	A₁	1055	1018	4.81
6	A₁	923	891	22.13
7	A₂	906	874	0.00
8	A₂	663	640	0.00
9	B₁	857	827	34.65
10	B₁	664	641	1.03
11	B₂	3277	3163	0.34
12	B₂	1597	1541	0.00
13	B₂	1184	1143	5.22
14	B₂	971	937	19.16
15	B₂	906	874	7.41

Atom	y (Å)	z (Å)
O1	0.000	1.117
N2	1.125	0.360
N3	-1.125	0.360
C4	0.710	-0.880
C5	-0.710	-0.880
H6	1.416	-1.707
H7	-1.416	-1.707

	O1	N2	N3	C4	C5	H6	H7
O1		1.3565	1.3565	2.1200	2.1200	3.1593	3.1593
N2	1.3565		2.2502	1.3075	2.2148	2.0868	3.2753
N3	1.3565	2.2502		2.2148	1.3075	3.2753	2.0868
C4	2.1200	1.3075	2.2148		1.4201	1.0870	2.2811
C5	2.1200	2.2148	1.3075	1.4201		2.2811	1.0870
H6	3.1593	2.0868	3.2753	1.0870	2.2811		2.8322
H7	3.1593	3.2753	2.0868	2.2811	1.0870	2.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.449	O1	N3	C5	105.449
N2	O1	N3	112.085	N2	C4	C5	108.509
N2	C4	H6	120.987	N3	C5	C4	108.509
N3	C5	H7	120.987	C4	C5	H7	130.504
C5	C4	H6	130.504

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3PW91/cc-pVDZ

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	-0.080
2	N	-0.066
3	N	-0.066
4	C	0.054
5	C	0.054
6	H	0.052
7	H	0.052

	x	y	z	Total
	0.000	0.000	-3.212	3.212
CHELPG
AIM
ESP

<r²>	71.873
(<r²>)^1/2	8.478

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)