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	hartrees
Energy at 0K	-262.063609
Energy at 298.15K
HF Energy	-262.063609
Nuclear repulsion energy	163.741965

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	3283	3168	0.17	88.84	0.10	0.18
2	A₁	1454	1403	10.41	17.06	0.31	0.48
3	A₁	1349	1302	4.98	14.33	0.13	0.23
4	A₁	1063	1026	2.44	4.94	0.48	0.65
5	A₁	1048	1011	14.67	6.41	0.15	0.26
6	A₁	914	882	20.20	5.85	0.10	0.18
7	A₂	916	884	0.00	1.47	0.75	0.86
8	A₂	664	641	0.00	0.33	0.75	0.86
9	B₁	871	841	28.05	0.80	0.75	0.86
10	B₁	657	634	1.83	0.50	0.75	0.86
11	B₂	3269	3155	0.06	56.65	0.75	0.86
12	B₂	1585	1530	0.16	0.07	0.75	0.86
13	B₂	1205	1163	4.35	0.91	0.75	0.86
14	B₂	972	938	22.83	4.52	0.75	0.86
15	B₂	886	855	5.17	0.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.123
N2	1.129	0.356
N3	-1.129	0.356
C4	0.710	-0.880
C5	-0.710	-0.880
H6	1.406	-1.704
H7	-1.406	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3648	1.3648	2.1257	2.1257	3.1579	3.1579
N2	1.3648		2.2571	1.3050	2.2154	2.0788	3.2660
N3	1.3648	2.2571		2.2154	1.3050	3.2660	2.0788
C4	2.1257	1.3050	2.2154		1.4200	1.0785	2.2706
C5	2.1257	2.2154	1.3050	1.4200		2.2706	1.0785
H6	3.1579	2.0788	3.2660	1.0785	2.2706		2.8113
H7	3.1579	3.2660	2.0788	2.2706	1.0785	2.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.515	O1	N3	C5	105.515
N2	O1	N3	111.558	N2	C4	C5	108.706
N2	C4	H6	121.128	N3	C5	C4	108.706
N3	C5	H7	121.128	C4	C5	H7	130.166
C5	C4	H6	130.166

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B3LYPultrafine/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	-0.138
2	N	-0.058
3	N	-0.058
4	C	-0.028
5	C	-0.028
6	H	0.155
7	H	0.155

	x	y	z	Total
	0.000	0.000	-3.213	3.213
CHELPG
AIM
ESP

<r²>	71.900
(<r²>)^1/2	8.479

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)