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	hartrees
Energy at 0K	-260.651967
Energy at 298.15K
HF Energy	-260.651967
Nuclear repulsion energy	167.202465

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	3430	3109	0.00	91.04	0.09	0.17
2	A₁	1647	1492	9.74	33.44	0.10	0.18
3	A₁	1476	1338	5.96	16.55	0.14	0.25
4	A₁	1163	1054	46.18	6.34	0.33	0.50
5	A₁	1110	1006	0.09	2.00	0.06	0.11
6	A₁	1006	912	35.50	3.67	0.13	0.24
7	A₂	1039	942	0.00	1.35	0.75	0.86
8	A₂	716	649	0.00	0.00	0.75	0.86
9	B₁	978	886	38.22	0.11	0.75	0.86
10	B₁	702	636	2.05	0.68	0.75	0.86
11	B₂	3416	3097	0.19	51.16	0.75	0.86
12	B₂	1796	1628	0.00	0.97	0.75	0.86
13	B₂	1337	1212	2.21	1.00	0.75	0.86
14	B₂	1131	1025	0.34	0.49	0.75	0.86
15	B₂	1054	955	31.42	3.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.097
N2	1.096	0.350
N3	-1.096	0.350
C4	0.714	-0.861
C5	-0.714	-0.861
H6	1.406	-1.673
H7	-1.406	-1.673

	O1	N2	N3	C4	C5	H6	H7
O1		1.3267	1.3267	2.0846	2.0846	3.1070	3.1070
N2	1.3267		2.1924	1.2703	2.1778	2.0469	3.2180
N3	1.3267	2.1924		2.1778	1.2703	3.2180	2.0469
C4	2.0846	1.2703	2.1778		1.4273	1.0672	2.2701
C5	2.0846	2.1778	1.2703	1.4273		2.2701	1.0672
H6	3.1070	2.0469	3.2180	1.0672	2.2701		2.8125
H7	3.1070	3.2180	2.0469	2.2701	1.0672	2.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	106.758	O1	N3	C5	106.758
N2	O1	N3	111.436	N2	C4	C5	107.525
N2	C4	H6	122.008	N3	C5	C4	107.525
N3	C5	H7	122.008	C4	C5	H7	130.467
C5	C4	H6	130.467

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HF/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	-0.084
2	N	-0.118
3	N	-0.118
4	C	0.039
5	C	0.039
6	H	0.121
7	H	0.121

	x	y	z	Total
	0.000	0.000	-3.669	3.669
CHELPG
AIM
ESP

<r²>	70.180
(<r²>)^1/2	8.377

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)