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	hartrees
Energy at 0K	-261.906725
Energy at 298.15K
HF Energy	-261.906725
Nuclear repulsion energy	156.970246

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	3237	3213	1.54	106.45	0.10	0.19
2	A₁	1357	1347	16.63	16.42	0.55	0.71
3	A₁	1261	1251	2.51	15.24	0.15	0.27
4	A₁	1039	1031	0.09	6.30	0.29	0.45
5	A₁	909	902	1.44	3.42	0.68	0.81
6	A₁	747	742	13.78	13.57	0.14	0.25
7	A₂	882	876	0.00	2.81	0.75	0.86
8	A₂	620	615	0.00	0.24	0.75	0.86
9	B₁	835	829	44.79	1.27	0.75	0.86
10	B₁	573	569	1.26	0.60	0.75	0.86
11	B₂	3222	3197	0.00	65.63	0.75	0.86
12	B₂	1478	1467	3.72	0.05	0.75	0.86
13	B₂	1172	1163	8.69	1.15	0.75	0.86
14	B₂	923	916	13.79	5.49	0.75	0.86
15	B₂	494	490	1.88	0.62	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.193
N2	1.205	0.342
N3	-1.205	0.342
C4	0.720	-0.902
C5	-0.720	-0.902
H6	1.391	-1.755
H7	-1.391	-1.755

	O1	N2	N3	C4	C5	H6	H7
O1		1.4751	1.4751	2.2154	2.2154	3.2600	3.2600
N2	1.4751		2.4091	1.3347	2.2915	2.1053	3.3365
N3	1.4751	2.4091		2.2915	1.3347	3.3365	2.1053
C4	2.2154	1.3347	2.2915		1.4402	1.0853	2.2766
C5	2.2154	2.2915	1.3347	1.4402		2.2766	1.0853
H6	3.2600	2.1053	3.3365	1.0853	2.2766		2.7810
H7	3.2600	3.3365	2.1053	2.2766	1.0853	2.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	103.973	O1	N3	C5	103.973
N2	O1	N3	109.485	N2	C4	C5	111.284
N2	C4	H6	120.563	N3	C5	C4	111.284
N3	C5	H7	120.563	C4	C5	H7	128.153
C5	C4	H6	128.153

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: BLYP/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	-0.218
2	N	-0.094
3	N	-0.094
4	C	0.024
5	C	0.024
6	H	0.179
7	H	0.179

	x	y	z	Total
	0.000	0.000	-3.918	3.918
CHELPG
AIM
ESP

<r²>	77.023
(<r²>)^1/2	8.776

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)