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	hartrees
Energy at 0K	-261.822186
Energy at 298.15K
HF Energy	-261.822186
Nuclear repulsion energy	164.289776

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	3302	3302	0.77	106.47	0.08	0.15
2	A₁	1486	1486	13.87	20.64	0.21	0.35
3	A₁	1363	1363	3.69	24.02	0.04	0.07
4	A₁	1075	1075	23.78	5.88	0.27	0.43
5	A₁	1065	1065	1.56	9.08	0.08	0.15
6	A₁	933	933	19.46	4.12	0.11	0.20
7	A₂	912	912	0.00	0.07	0.75	0.86
8	A₂	664	664	0.00	0.11	0.75	0.86
9	B₁	861	861	41.81	0.03	0.75	0.86
10	B₁	667	667	1.56	0.29	0.75	0.86
11	B₂	3288	3288	0.34	57.12	0.75	0.86
12	B₂	1605	1605	0.00	0.06	0.75	0.86
13	B₂	1194	1194	4.05	0.53	0.75	0.86
14	B₂	973	973	17.81	2.64	0.75	0.86
15	B₂	935	935	7.64	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.116
N2	1.121	0.359
N3	-1.121	0.359
C4	0.710	-0.879
C5	-0.710	-0.879
H6	1.413	-1.704
H7	-1.413	-1.704

	O1	N2	N3	C4	C5	H6	H7
O1		1.3532	1.3532	2.1178	2.1178	3.1542	3.1542
N2	1.3532		2.2429	1.3048	2.2104	2.0831	3.2679
N3	1.3532	2.2429		2.2104	1.3048	3.2679	2.0831
C4	2.1178	1.3048	2.2104		1.4192	1.0840	2.2774
C5	2.1178	2.2104	1.3048	1.4192		2.2774	1.0840
H6	3.1542	2.0831	3.2679	1.0840	2.2774		2.8267
H7	3.1542	3.2679	2.0831	2.2774	1.0840	2.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.630	O1	N3	C5	105.630
N2	O1	N3	111.942	N2	C4	C5	108.399
N2	C4	H6	121.119	N3	C5	C4	108.399
N3	C5	H7	121.119	C4	C5	H7	130.482
C5	C4	H6	130.482

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	-0.131
2	N	0.116
3	N	0.116
4	C	0.776
5	C	0.776
6	H	-0.826
7	H	-0.826

	x	y	z	Total
	0.000	0.000	-3.336	3.336
CHELPG
AIM
ESP

<r²>	71.983
(<r²>)^1/2	8.484

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)