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	hartrees
Energy at 0K	-258.418032
Energy at 298.15K
HF Energy	-258.418032
Nuclear repulsion energy	158.410752

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	3565	3144	43.93	48.30	0.12	0.22
2	A₁	1479	1305	29.37	12.82	0.68	0.81
3	A₁	1362	1201	0.00	10.67	0.09	0.16
4	A₁	1129	996	0.53	8.39	0.19	0.32
5	A₁	1095	966	4.30	8.61	0.45	0.62
6	A₁	943	832	2.23	1.26	0.16	0.27
7	A₂	925	816	0.00	1.78	0.75	0.86
8	A₂	651	575	0.00	0.40	0.75	0.86
9	B₁	865	763	22.04	1.21	0.75	0.86
10	B₁	601	530	1.16	0.25	0.75	0.86
11	B₂	3543	3125	17.28	36.64	0.75	0.86
12	B₂	1605	1416	14.58	0.00	0.75	0.86
13	B₂	1238	1092	3.68	0.70	0.75	0.86
14	B₂	1069	943	1.05	0.01	0.75	0.86
15	B₂	969	855	10.32	5.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.165
N2	1.178	0.367
N3	-1.178	0.367
C4	0.713	-0.911
C5	-0.713	-0.911
H6	1.401	-1.761
H7	-1.401	-1.761

	O1	N2	N3	C4	C5	H6	H7
O1		1.4230	1.4230	2.1946	2.1946	3.2441	3.2441
N2	1.4230		2.3562	1.3595	2.2819	2.1395	3.3434
N3	1.4230	2.3562		2.2819	1.3595	3.3434	2.1395
C4	2.1946	1.3595	2.2819		1.4256	1.0939	2.2782
C5	2.1946	2.2819	1.3595	1.4256		2.2782	1.0939
H6	3.2441	2.1395	3.3434	1.0939	2.2782		2.8015
H7	3.2441	3.3434	2.1395	2.2782	1.0939	2.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.105	O1	N3	C5	104.105
N2	O1	N3	111.760	N2	C4	C5	110.014
N2	C4	H6	121.015	N3	C5	C4	110.014
N3	C5	H7	121.015	C4	C5	H7	128.971
C5	C4	H6	128.971

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/STO-3G

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	0.011
2	N	-0.092
3	N	-0.092
4	C	-0.038
5	C	-0.038
6	H	0.125
7	H	0.125

	x	y	z	Total
	0.000	0.000	-2.522	2.522
CHELPG
AIM
ESP

<r²>	74.570
(<r²>)^1/2	8.635

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)