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	hartrees
Energy at 0K	-260.397094
Energy at 298.15K
HF Energy	-260.397094
Nuclear repulsion energy	163.325935

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	3514	3173	5.15	84.93	0.09	0.17
2	A₁	1631	1472	4.42	27.23	0.23	0.37
3	A₁	1455	1314	12.94	14.46	0.39	0.56
4	A₁	1122	1013	0.08	2.01	0.16	0.27
5	A₁	1071	967	6.51	3.95	0.56	0.72
6	A₁	899	812	48.48	12.48	0.14	0.25
7	A₂	1088	983	0.00	4.75	0.75	0.86
8	A₂	718	648	0.00	0.02	0.75	0.86
9	B₁	1003	906	51.54	0.10	0.75	0.86
10	B₁	653	590	0.97	1.56	0.75	0.86
11	B₂	3501	3161	0.12	52.38	0.75	0.86
12	B₂	1783	1610	3.13	1.22	0.75	0.86
13	B₂	1343	1213	10.96	1.22	0.75	0.86
14	B₂	1070	966	17.52	5.74	0.75	0.86
15	B₂	920	831	1.18	1.69	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.136
N2	1.138	0.342
N3	-1.138	0.342
C4	0.719	-0.873
C5	-0.719	-0.873
H6	1.387	-1.700
H7	-1.387	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3875	1.3875	2.1333	2.1333	3.1568	3.1568
N2	1.3875		2.2761	1.2850	2.2191	2.0573	3.2472
N3	1.3875	2.2761		2.2191	1.2850	3.2472	2.0573
C4	2.1333	1.2850	2.2191		1.4382	1.0632	2.2624
C5	2.1333	2.2191	1.2850	1.4382		2.2624	1.0632
H6	3.1568	2.0573	3.2472	1.0632	2.2624		2.7732
H7	3.1568	3.2472	2.0573	2.2624	1.0632	2.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.866	O1	N3	C5	105.866
N2	O1	N3	110.210	N2	C4	C5	109.028
N2	C4	H6	122.081	N3	C5	C4	109.028
N3	C5	H7	122.081	C4	C5	H7	128.890
C5	C4	H6	128.890

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/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	-0.388
2	N	-0.052
3	N	-0.052
4	C	-0.034
5	C	-0.034
6	H	0.280
7	H	0.280

	x	y	z	Total
	0.000	0.000	-4.747	4.747
CHELPG
AIM
ESP

<r²>	73.138
(<r²>)^1/2	8.552

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)