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	hartrees
Energy at 0K	-261.647581
Energy at 298.15K
HF Energy	-261.647581
Nuclear repulsion energy	160.640684

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	3365	3217	5.48	90.60	0.09	0.17
2	A₁	1455	1391	14.46	19.60	0.41	0.58
3	A₁	1342	1283	6.89	14.83	0.19	0.31
4	A₁	1086	1038	0.25	4.93	0.31	0.48
5	A₁	990	946	3.01	3.87	0.56	0.72
6	A₁	845	808	22.95	12.02	0.14	0.25
7	A₂	952	910	0.00	2.43	0.75	0.86
8	A₂	662	633	0.00	0.17	0.75	0.86
9	B₁	892	853	55.05	0.56	0.75	0.86
10	B₁	624	596	1.06	0.78	0.75	0.86
11	B₂	3349	3202	0.73	53.84	0.75	0.86
12	B₂	1584	1514	3.66	0.21	0.75	0.86
13	B₂	1225	1171	11.01	0.85	0.75	0.86
14	B₂	979	936	13.30	5.73	0.75	0.86
15	B₂	710	679	0.76	0.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
N2	1.164	0.348
N3	-1.164	0.348
C4	0.714	-0.889
C5	-0.714	-0.889
H6	1.389	-1.726
H7	-1.389	-1.726

	O1	N2	N3	C4	C5	H6	H7
O1		1.4177	1.4177	2.1661	2.1661	3.2000	3.2000
N2	1.4177		2.3286	1.3158	2.2483	2.0859	3.2896
N3	1.4177	2.3286		2.2483	1.3158	3.2896	2.0859
C4	2.1661	1.3158	2.2483		1.4271	1.0761	2.2635
C5	2.1661	2.2483	1.3158	1.4271		2.2635	1.0761
H6	3.2000	2.0859	3.2896	1.0761	2.2635		2.7785
H7	3.2000	3.2896	2.0859	2.2635	1.0761	2.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	104.757	O1	N3	C5	104.757
N2	O1	N3	110.419	N2	C4	C5	110.033
N2	C4	H6	121.072	N3	C5	C4	110.033
N3	C5	H7	121.072	C4	C5	H7	128.895
C5	C4	H6	128.895

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: PBE1PBE/6-31G

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	-0.267
2	N	-0.083
3	N	-0.083
4	C	-0.031
5	C	-0.031
6	H	0.247
7	H	0.247

	x	y	z	Total
	0.000	0.000	-4.122	4.122
CHELPG
AIM
ESP

<r²>	74.504
(<r²>)^1/2	8.632

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)