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	hartrees
Energy at 0K	-261.989876
Energy at 298.15K
HF Energy	-261.989876
Nuclear repulsion energy	164.468448

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	3313	3313	2.45	107.90	0.08	0.15
2	A₁	1502	1502	13.49	25.23	0.15	0.25
3	A₁	1374	1374	5.03	20.03	0.05	0.10
4	A₁	1086	1086	32.38	7.41	0.21	0.35
5	A₁	1060	1060	0.26	5.69	0.12	0.21
6	A₁	944	944	21.27	3.14	0.11	0.20
7	A₂	912	912	0.00	0.12	0.75	0.86
8	A₂	666	666	0.00	0.10	0.75	0.86
9	B₁	871	871	42.19	0.02	0.75	0.86
10	B₁	669	669	1.45	0.29	0.75	0.86
11	B₂	3299	3299	1.04	55.68	0.75	0.86
12	B₂	1634	1634	0.01	0.12	0.75	0.86
13	B₂	1205	1205	3.54	0.53	0.75	0.86
14	B₂	999	999	0.51	0.53	0.75	0.86
15	B₂	976	976	24.26	2.70	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.115
N2	1.118	0.359
N3	-1.118	0.359
C4	0.713	-0.878
C5	-0.713	-0.878
H6	1.418	-1.700
H7	-1.418	-1.700

	O1	N2	N3	C4	C5	H6	H7
O1		1.3500	1.3500	2.1165	2.1165	3.1518	3.1518
N2	1.3500		2.2369	1.3017	2.2097	2.0803	3.2670
N3	1.3500	2.2369		2.2097	1.3017	3.2670	2.0803
C4	2.1165	1.3017	2.2097		1.4254	1.0831	2.2840
C5	2.1165	2.2097	1.3017	1.4254		2.2840	1.0831
H6	3.1518	2.0803	3.2670	1.0831	2.2840		2.8367
H7	3.1518	3.2670	2.0803	2.2840	1.0831	2.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.896	O1	N3	C5	105.896
N2	O1	N3	111.883	N2	C4	C5	108.163
N2	C4	H6	121.184	N3	C5	C4	108.163
N3	C5	H7	121.184	C4	C5	H7	130.653
C5	C4	H6	130.653

All results from a given calculation for C₂H₂N₂O (Furazan)

using model chemistry: M06-2X/aug-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	-0.478
2	N	-0.142
3	N	-0.142
4	C	0.717
5	C	0.717
6	H	-0.336
7	H	-0.336

	x	y	z	Total
	0.000	0.000	-3.391	3.391
CHELPG
AIM
ESP

<r²>	71.926
(<r²>)^1/2	8.481

All results from a given calculation for C2H2N2O (Furazan)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂N₂O (Furazan)