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	hartrees
Energy at 0K	-262.122751
Energy at 298.15K
HF Energy	-262.122751
Nuclear repulsion energy	163.329830

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	3276	3156	0.12	96.37	0.12	0.21
2	A₁	1456	1402	13.51	17.68	0.38	0.55
3	A₁	1341	1291	3.36	16.30	0.10	0.19
4	A₁	1066	1026	2.34	4.98	0.37	0.54
5	A₁	1027	989	15.45	6.14	0.25	0.41
6	A₁	892	859	24.41	7.06	0.14	0.25
7	A₂	892	859	0.00	1.28	0.75	0.86
8	A₂	653	629	0.00	0.12	0.75	0.86
9	B₁	857	825	40.75	0.22	0.75	0.86
10	B₁	647	623	0.94	0.47	0.75	0.86
11	B₂	3262	3142	0.13	60.42	0.75	0.86
12	B₂	1575	1517	0.01	0.03	0.75	0.86
13	B₂	1202	1157	5.37	0.71	0.75	0.86
14	B₂	964	929	19.77	5.12	0.75	0.86
15	B₂	834	804	4.81	0.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.125
N2	1.135	0.355
N3	-1.135	0.355
C4	0.710	-0.881
C5	-0.710	-0.881
H6	1.409	-1.703
H7	-1.409	-1.703

	O1	N2	N3	C4	C5	H6	H7
O1		1.3716	1.3716	2.1279	2.1279	3.1598	3.1598
N2	1.3716		2.2700	1.3070	2.2205	2.0763	3.2722
N3	1.3716	2.2700		2.2205	1.3070	3.2722	2.0763
C4	2.1279	1.3070	2.2205		1.4196	1.0793	2.2727
C5	2.1279	2.2205	1.3070	1.4196		2.2727	1.0793
H6	3.1598	2.0763	3.2722	1.0793	2.2727		2.8178
H7	3.1598	3.2722	2.0763	2.2727	1.0793	2.8178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.172	O1	N3	C5	105.172
N2	O1	N3	111.683	N2	C4	C5	108.986
N2	C4	H6	120.642	N3	C5	C4	108.986
N3	C5	H7	120.642	C4	C5	H7	130.372
C5	C4	H6	130.372

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: TPSSh/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	-0.118
2	N	-0.092
3	N	-0.092
4	C	-0.084
5	C	-0.084
6	H	0.234
7	H	0.234

	x	y	z	Total
	0.000	0.000	-3.418	3.418
CHELPG
AIM
ESP

<r²>	72.405
(<r²>)^1/2	8.509

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)