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	hartrees
Energy at 0K	-261.974630
Energy at 298.15K
HF Energy	-261.974630
Nuclear repulsion energy	164.768724

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	3309	3309	0.32	86.22	0.10	0.18
2	A₁	1489	1489	10.77	17.89	0.29	0.44
3	A₁	1373	1373	5.15	13.50	0.14	0.24
4	A₁	1087	1087	24.48	6.87	0.29	0.45
5	A₁	1073	1073	0.02	5.56	0.22	0.36
6	A₁	947	947	17.81	4.11	0.10	0.18
7	A₂	932	932	0.00	1.32	0.75	0.86
8	A₂	672	672	0.00	0.29	0.75	0.86
9	B₁	881	881	31.87	0.60	0.75	0.86
10	B₁	672	672	1.71	0.55	0.75	0.86
11	B₂	3294	3294	0.12	53.94	0.75	0.86
12	B₂	1621	1621	0.17	0.11	0.75	0.86
13	B₂	1219	1219	4.01	0.88	0.75	0.86
14	B₂	990	990	6.06	3.88	0.75	0.86
15	B₂	975	975	22.12	0.90	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.114
N2	1.117	0.358
N3	-1.117	0.358
C4	0.708	-0.877
C5	-0.708	-0.877
H6	1.408	-1.697
H7	-1.408	-1.697

	O1	N2	N3	C4	C5	H6	H7
O1		1.3488	1.3488	2.1133	2.1133	3.1438	3.1438
N2	1.3488		2.2345	1.3014	2.2044	2.0757	3.2559
N3	1.3488	2.2345		2.2044	1.3014	3.2559	2.0757
C4	2.1133	1.3014	2.2044		1.4168	1.0777	2.2696
C5	2.1133	2.2044	1.3014	1.4168		2.2696	1.0777
H6	3.1438	2.0757	3.2559	1.0777	2.2696		2.8160
H7	3.1438	3.2559	2.0757	2.2696	1.0777	2.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.760	O1	N3	C5	105.760
N2	O1	N3	111.858	N2	C4	C5	108.311
N2	C4	H6	121.211	N3	C5	C4	108.311
N3	C5	H7	121.211	C4	C5	H7	130.478
C5	C4	H6	130.478

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.151
2	N	-0.053
3	N	-0.053
4	C	-0.059
5	C	-0.059
6	H	0.187
7	H	0.187

	x	y	z	Total
	0.000	0.000	-3.252	3.252
CHELPG
AIM
ESP

<r²>	71.185
(<r²>)^1/2	8.437

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)