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	hartrees
Energy at 0K	-262.057716
Energy at 298.15K
HF Energy	-262.057716
Nuclear repulsion energy	165.310370

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	3303	3303	0.40	102.75	0.09	0.16
2	A₁	1488	1488	12.10	19.92	0.22	0.37
3	A₁	1372	1372	4.01	18.94	0.06	0.11
4	A₁	1076	1076	21.98	4.81	0.57	0.73
5	A₁	1069	1069	5.30	7.85	0.08	0.15
6	A₁	936	936	19.45	4.17	0.12	0.22
7	A₂	925	925	0.00	0.74	0.75	0.86
8	A₂	668	668	0.00	0.05	0.75	0.86
9	B₁	875	875	38.73	0.01	0.75	0.86
10	B₁	669	669	1.71	0.28	0.75	0.86
11	B₂	3289	3289	0.13	55.22	0.75	0.86
12	B₂	1617	1617	0.01	0.12	0.75	0.86
13	B₂	1210	1210	3.88	0.62	0.75	0.86
14	B₂	977	977	16.17	4.14	0.75	0.86
15	B₂	943	943	9.52	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.111
N2	1.115	0.355
N3	-1.115	0.355
C4	0.705	-0.873
C5	-0.705	-0.873
H6	1.403	-1.691
H7	-1.403	-1.691

	O1	N2	N3	C4	C5	H6	H7
O1		1.3468	1.3468	2.1062	2.1062	3.1335	3.1335
N2	1.3468		2.2292	1.2949	2.1959	2.0661	3.2438
N3	1.3468	2.2292		2.1959	1.2949	3.2438	2.0661
C4	2.1062	1.2949	2.1959		1.4109	1.0744	2.2610
C5	2.1062	2.1959	1.2949	1.4109		2.2610	1.0744
H6	3.1335	2.0661	3.2438	1.0744	2.2610		2.8053
H7	3.1335	3.2438	2.0661	2.2610	1.0744	2.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.730	O1	N3	C5	105.730
N2	O1	N3	111.700	N2	C4	C5	108.420
N2	C4	H6	121.118	N3	C5	C4	108.420
N3	C5	H7	121.118	C4	C5	H7	130.462
C5	C4	H6	130.462

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: B1B95/Def2TZVPP

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	-0.004
2	N	-0.091
3	N	-0.091
4	C	-0.043
5	C	-0.043
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-3.275	3.275
CHELPG
AIM
ESP

<r²>	71.125
(<r²>)^1/2	8.434

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)